phys. stat. sol. (b) 245, No. 8, 1520 – 1526 (2008) / DOI 10.1002/pssb.
200844072
Correlation between ionic charge
and the lattice constant of cubic perovskite solids
A. S. Verma*, 1, A. Kumar2, and S. R. Bhardwaj1
1
Department of Physics, B. S. A. College, Mathura, 281004, India
2
Department of Physics, K. R. (P.G.) College, Mathura, 281001, India
Received 16 February 2008, revised 15 April 2008, accepted 25 April 2008
Published online 10 June 2008
PACS 61.50.Ah, 71.15.Ap
*
Corresponding author: e-mail ajay_phy@rediffmail.com, Phone: +91 565 2423417, Mobil: +91 9412884655
In this paper we present lattice constant values for cubic
perovskite solids with the product of ionic charges and aver-
age ionic radii rav (Å). The lattice constant of these
compounds exhibit a linear relationship when plotted on a
log – log scale against the average ionic radii rav (Å), but fall
on different straight lines according to the ionic charge prod-
1 Introduction Most of the physical world around us
and a large part of modern technology are based on solid
materials. The extensive research devoted to the physics
and chemistry of solids during the last quarter of a century
has led to great advances in understanding of the properties
of solids in general. So it is interesting to study the behav-
ior and various properties of different solids. There is a
great deal of interest, both experimental and theoretical in
the solid-state properties of complex structured solids such
as perovskites. The properties of these materials have ren-
dered possible the development and fabrication of various
technological devices. The investigations on these solids
are of great importance, to get information on their proper-
ties in order to improve the devices in future modelling.
Perovskite is one of the most frequently encountered struc-
tures in solid-state physics, and it accommodates most of
the metallic ions in the periodic table with a significant
number of different anions. These solids are currently gain-
ing considerable importance in the field of electrical ce-
ramics, refractories, geophysics, astrophysics, particle ac-
celerators, fission, fusion reactors, heterogeneous catalysis,
etc. [1–4]. Additionally, they have received great attention
as high-temperature proton conductors with the possibility
of applications in fuel cells or hydrogen sensors. During
the last few years, many experimental and theoretical in-
vestigations were devoted to the study of perovskite solids:
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basic solid state physics
uct of the compounds. We have applied the proposed relation
to ABX3 (A: large cation with different valence, B: transition
metal and X: oxides and halides) and found a better agree-
ment with the experimental data as compared to the values
evaluated by earlier researchers.
© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
typically ABX3 (A: large cation with different valence,
B: transition metal and X: oxides and halides). In the
perovskite structure, which is shown in Fig. 1, B cations
are coordinated by six X anions, while A cations present a
coordination number of 12 (also coordinated by X anions).
The X anions have coordination number 2, being coordi-
nated by two B cations, since the distance A–X is about
40% larger than the B–X bond distance. The cubic
perovskite is called the ideal perovskite, which is the sub-
ject of this study. This class of materials has great potential
for a variety of device applications due to their simple
crystal structures and unique ferroelectric and dielectric
properties. The structural, dielectric and optical properties
of the perovskites are very important. The energy gap lies
in the visible region of the spectrum and this is one reason
why these materials are interesting [5–12]. However, there
are very few studies that have focused on the evolution of
the bonding mechanism of ferroelectric perovskite materi-
als.
The lattice constant of these solids may be measured
by experimental means such as X-ray, electron or neutron
diffraction techniques. However, these techniques are usu-
ally complicated, difficult and time consuming. Advances
in high-performance computing techniques allow materials
scientists to evaluate lattice constants based on empirical
methods. Empirical relations have become widely recog-
© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

phys. stat. sol. (b) 245, No. 8 (2008)
Figure 1 Ideal cubic perovskite structure.
nized as the method of choice for computational solid-state
studies. In modern high-speed computer techniques, they
allow researchers to investigate many structural and physi-
cal properties of materials simply by computation or simu-
lation instead of by traditional experiments. In many cases
empirical relations do not give highly accurate results for
each specific material, but they can still be very useful.
In particular, the simplicity of empirical relations allows
a broader class of researchers to calculate useful proper-
ties, and often trends become more evident. Empirical con-
cepts such as valence, empirical radii, electronegativity,
ionicity and plasmon energy are then useful [13, 14]. These
concepts are directly associated with the character of
the chemical bond and thus provide means for explaining
and classifying many basic properties of molecules and
solids.
Recently, the present authors [15–19] have been
evaluated the electronic, mechanical and optical properties
of binary and complex crystals with the help of ionic
charge theory of solids. This is due to the fact that the ionic
charge depends on the number of valence electrons, which
changes when a metal forms a compound. Therefore we
thought it would be of interest to give an alternative expla-
nation for the lattice constants of perovskite solids.
2 Theory, results and discussion The lattice con-
stant values for perovskite solids is of recognized impor-
tance, owing to the development of new solids designed
for different applications, such as ferroelectric thin films,
microwave and semiconductor technologies, etc. [5]. Some
empirical models were established that can perdict lattice
constant of perovskites from selected atomic peroperties of
their constituent elements. Recently, the methodology de-
veloped by Jiang et al. [6], which allows one to predict the
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lattice constant of cubic perovskites by using the known
ionic radii of the cations and anion. According to him
the lattice constant may be determine by the following re-
lation,
a = 1.8836(rB + rX) + 1.4898[rA + rX/ 2 (rB + rX)]
– 1.2062 , (1)
where rA, rB and rX are the ionic radii of A, B and X3, re-
spectively.
According to Ye et al. [20], the lattice constant of the
ideal perovskite oxides (ABO3) can be linearly correlated
to some atomic parameters as,
a = 0.3166rA + 1.422rB – 0.1708XA + 0.0562XB
– 0.0066(ZB – ZA) + 2.706 , (2)
where rA, rB, XA, XB, ZA and ZB are the ionic radii, electro-
negativity and valence number of ions A and B, respec-
tively. Any change in the crystallographic environment of
an atom is related to the core electrons via the valence
electrons. The change in wavefunction that occurs for the
outer electrons usually means a displacement of electric
charge in the valence shell so that the interaction between
valence, shell and core electrons is changed. This leads to a
change in binding energy of the inner electron and to a
shift in the position of the absorption edge. Because Eq. (2)
depends on the number of valence electrons, the ionic
charge also depends on the number of valence electrons,
which changes when a metal forms a compound. Therefore,
we thought it would be of interest to give an alternative
explanation for lattice constants of cubic perovskite solids
in terms of ionic charge. The lattice constants of perovskite
solids exhibit a linear relationship when plotted against av-
erage ionic radii rav (Å), but fall on different straight lines
according to the ionic charge product of the compounds,
which is presented in Fig. 2. In Fig. 2, we observe that in
the plot of experimental lattice constants and average ionic
radii, the perovskite oxides lie on lines nearly parallel to
the line for perovskite halides. From Fig. 2, it is quite ob-
vious that the lattice constant trends in these compounds
increases with increased average ionic radii and fall on
straight lines according to the ionic charge product of the
solids.
In previous studies, [15–19], we proposed simple ex-
pressions for the electronic, optical and mechanical proper-
ties such as heteropolar energy gaps (Ec), average energy
gaps (Eg), crystal ionicity (f i), dielectric constant (ε∞), elec-
tronic susceptibility (χ), cohesive energy (Ecoh), bulk
modulus (B) and microhardness (H) of rocksalt, zinc
blende and chalcopyrite structured solids in terms of the
product of ionic charges of cation and anion by the follow-
ing relations:
bulk modulus (B in GPa) = C (Z1Z2)D d –3 , (3)
lattice energy (U in kcal/mol) = C (Z1Z2)D/ d , (4)
dielectric constant (ε∞) = C (Z1Z2)D d 2 , (5)
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1522 A. S. Verma et al.: Correlation between ionic charge and lattice constant of cubic perovskite solids

Lattice constants of cubic perovskite solids

0.80 CsPbBr 3

CsTmCl3
0.75 CsHgBr3

CsCaCl3

CsCdCl3
0.70
ZAZX = 12 CsIO3 CsSrF3
log a (Å)

BaPrO3
0.65 È
BaIrO3
CsCdF3
È
SrNbO3 RbUO3
EuCrO3 PrVO3 ZA ZX = 3
0.60 GdCrO3
GdAlO3 K(Ta,Nb)O3

0.55 È È
ZAZX = 18 ZAZX = 6
0.50

0.45

0.01 0.03 0.05 0.07 0.09 0.11 0.13 0.15 0.17 0.19 0.21 0.23

log rav (Å)

Figure 2 Plot of log a (lattice constant in Å) against log rav (average ionic radii in Å) for perovskite oxides and halides. In the plots of
log a and log rav, perovskite oxides lie on lines nearly parallel to the line for perovskite halides. In this plot all experimental data (lat-
tice constant and ionic radii) are taken from Ref. [5].

where C and D are constants, which depend upon crystal
structures and d is the nearest-neighbour distance in Å. Z1
and Z2 are the ionic charges on the cation and anion, re-
spectively. According to Fig. 1, A is a bigger cation (such
as Na+, K+, Ca+2, Sr+2, Ba+2, etc.), B is a smaller cation
(such as Ti+4, Nb+5, Mn+4, Zr+4, etc.) and X is an anion
(such as O–2, F–1, Cl–1, Br–1, etc.). Furthermore, cubic
perovskite oxide solids can be defined in different systems
like as A+1B+5O3, A+2B+4O3 and A+3B+3O3. The Krishnan–
Roy theory [25], Jayaraman et al. [26] and Sirdeshmukh
and Subhadra [27] found that substantially reduced ionic
charges must be used to get better agreement with experi-
mental values. To obtain better agreement between ex-
perimental and theoretical data for perovskite-type crystal
structure compounds, relations (1) and (2) may be ex-
tended to:
lattice constant (a in Å) = k (ZAZX)s rav ,
where ZA and ZX are the ionic charge on the A and X3, re-
spectively, k and s are constants whose values for cubic
perovskite solids are 3 and 0.06, rav is the average ionic ra-
dii of ABX3 in Å and it can be calculated by rav = (rA + rB
+ rX)/3. The values so obtained are presented in Tables 1, 2
and 3. The main advantage of Eq. (6) is the simplicity of
the formula, which does not require any experimental data
expect for the ionic radii of perovskite solids. We note that
the evaluated values are in close agreement with the ex-
perimental and theoretical data as compared to the values
reported by previous researchers so far. These results show
that our current method is quite reasonable and can give us
a useful guide in calculating and predicting the more com-
plex class of perovskite solids.
3 Conclusion We come to the conclusion that the
product of ionic charges of any compound is a key param-
eter for calculating physical properties. Furthermore, we
found that in the compounds investigated here, the lattice
constant exhibit a linear relationship when plotted on a
log–log scale against the average ionic radii rav (Å), but fall
on four straight lines according to the ionic charge product
of the compounds, which is presented in Fig. 2. We ob-
serve that in the plot of lattice constant and ionic radii, the
monovalent and divalent perovskite oxides lie on lines
nearly parallel to the line for the trivalent perovskite oxides
(6) and the perovskite oxides lie on lines nearly parallel to the
line for the perovskite halides. From the results and discus-
sion obtained by using the proposed empirical relation, it is
quite obvious that the lattice constant reflecting the struc-
tural property can be expressed in terms of product of ionic
charges and ionic radii of these materials. The calculated
values are presented in Tables 1, 2 and 3. An excellent
agreement between the author’s calculated values of lattice
constant and the values reported by different researchers
has been found. The lattice constants evaluated in this
work hardly deviate (0.1–10%) from experimental data.
The values evaluated show a systematic trend and are con-

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Table 1 Values of lattice constant (in Å) for perovskite solids. The value of the product of ionic charge (ZAZX) = 6 for perovskite ox-
ides and (ZAZX) = 3 for perovskite halides.

solid rA (Å) rB (Å) rX (Å) a (Å) a (Å) a (Å) a (Å) % error

[5] [5] [5] exp. [5] [5] [6] (this work)
CsIO3 1.88 0.95 1.35 4.674 4.539 4.596 4.653 0.4
RbUO3 1.72 0.76 1.35 4.323 4.234 4.286 4.266 1.3
KUO3 1.64 0.76 1.35 4.290 4.203 4.218 4.176 2.7
RbPaO3 1.72 0.78 1.35 4.368 4.259 4.311 4.286 1.9
KPaO3 1.64 0.78 1.35 4.341 4.229 4.243 4.200 3.2
KTaO3 1.64 0.64 1.35 3.988 4.053 4.072 4.042 1.4
KNbO3 1.64 0.64 1.35 4.007 4.053 4.072 3.877 3.2
NaTaO3 1.39 0.64 1.35 3.881 3.952 3.886 3.765 3.0
NaAlO3 1.39 0.535 1.35 3.730 3.823 3.762 3.648 2.2
NaWO3 1.39 0.62 1.35 3.850 3.927 3.861 3.741 2.8
CsCdF3 1.88 0.95 1.285 4.470 4.430 4.475 4.396 1.7
CsCaF3 1.88 1.00 1.285 4.523 4.496 4.539 4.448 1.7
CsHgF3 1.88 1.02 1.285 4.570 4.523 4.565 4.470 2.2
CsSrF3 1.88 1.18 1.285 4.750 4.747 4.781 4.640 2.3
CsEuF3 1.88 1.17 1.285 4.780 4.729 4.767 4.630 3.1
CsPbF3 1.88 1.19 1.285 4.800 4.575 4.795 4.653 3.1
CsYbF3 1.88 1.02 1.285 4.610 4.523 4.565 4.470 3.0
CsCaCl3 1.88 1.00 1.79 5.396 5.360 5.391 4.989 7.5
CsCdCl3 1.88 0.95 1.79 5.210 5.289 5.321 4.935 5.3
CsPbCl3 1.88 1.19 1.79 5.605 5.639 5.667 5.191 7.4
CsHgCl3 1.88 1.02 1.79 5.410 5.389 5.420 5.008 7.4
CsEuCl3 1.88 1.17 1.79 5.627 5.610 5.637 5.169 8.1
CsTmCl3 1.88 1.03 1.79 5.476 5.404 5.406 5.021 8.3
CsYbCl3 1.88 1.02 1.79 5.437 5.389 5.420 5.008 7.9
CsHgBr3 1.88 1.02 1.95 5.770 5.668 5.690 5.182 10
CsPbBr3 1.88 1.19 1.95 5.874 5.921 5.941 5.361 8.7
RbZnF3 1.72 0.74 1.285 4.122 4.102 4.143 4.000 3.0
RbCoF3 1.72 0.745 1.285 4.141 4.108 4.143 4.006 3.3
RbVF3 1.72 0.79 1.285 4.170 4.165 4.203 4.054 2.8
RbFeF3 1.72 0.78 1.285 4.174 4.152 4.191 4.044 3.1
RbMnF3 1.72 0.83 1.285 4.240 4.215 4.252 4.095 3.4
RbCdF3 1.72 0.95 1.285 4.398 4.373 4.405 4.223 4.0
RbCaF3 1.72 1.00 1.285 4.452 4.440 4.471 4.278 3.9
RbHgF3 1.72 1.02 1.285 4.470 4.468 4.498 4.300 3.8
RbPdF3 1.72 0.86 1.285 4.298 4.254 4.290 4.127 4.0
RbYbF3 1.72 1.02 1.285 4.530 4.468 4.498 4.300 5.1
RbPbF3 1.72 1.19 1.285 4.790 4.705 4.732 4.480 6.5
KCdF3 1.64 0.95 1.285 4.293 4.344 4.341 4.140 3.6
KMgF3 1.64 0.72 1.285 3.989 4.046 4.048 3.895 2.4
KNiF3 1.64 0.69 1.285 4.013 4.009 4.012 3.861 3.8
KZnF3 1.64 0.74 1.285 4.056 4.070 4.072 3.916 3.5
KCoF3 1.64 0.745 1.285 4.071 4.077 4.072 3.919 3.7
KVF3 1.64 0.79 1.285 4.100 4.134 4.134 3.967 3.2
KFeF3 1.64 0.78 1.285 4.121 4.121 4.121 3.957 4.0
KMnF3 1.64 0.83 1.285 4.189 4.185 4.184 4.012 4.2
NaVF3 1.39 0.79 1.285 3.940 4.037 3.955 3.701 6.1
AgMgF3 1.48 0.72 1.285 3.918 3.982 3.930 3.724 5.0
AgNiF3 1.48 0.69 1.285 3.936 3.944 3.892 3.691 6.2
AgZnF3 1.48 0.74 1.285 3.972 4.004 3.955 3.743 5.8
AgCoF3 1.48 0.745 1.285 3.983 4.013 3.955 3.749 5.9
AgMnF3 1.48 0.83 1.285 4.030 4.124 4.072 3.839 4.7
LiBaF3 1.61 0.76 1.285 3.992 4.084 3.984 3.903 2.2
NH4ZnF3 1.80 0.74 1.285 4.115 4.134 4.128 4.086 0.7
NH4CoF3 1.80 0.745 1.285 4.129 4.140 4.128 4.092 0.9
NH4FeF3 1.80 0.78 1.285 4.177 4.183 4.176 4.127 1.2

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1524 A. S. Verma et al.: Correlation between ionic charge and lattice constant of cubic perovskite solids

Table 1 Continued.

solid rA (Å) rB (Å) rX (Å) a (Å) a (Å) a (Å) a (Å) % error

[5] [5] [5] exp. [5] [5] [6] (this work)
NH4MnF3 1.80 0.83 1.285 4.241 4.246 4.238 4.182 1.4
NH4MgF3 1.80 0.72 1.285 4.060 4.110 4.104 4.063 0.1
TlCoF3 1.70 0.745 1.285 4.138 4.100 4.133 3.983 3.7
TlFeF3 1.70 0.78 1.285 4.188 4.144 4.181 4.022 4.0
TlMnF3 1.70 0.83 1.285 4.260 4.208 4.243 4.076 4.3
TlCdF3 1.70 0.95 1.285 4.400 4.366 4.396 4.204 4.5
TlPdF3 1.70 0.86 1.285 4.301 4.247 4.280 4.108 4.5
TlMnCl3 1.70 0.83 1.79 5.020 5.064 5.087 4.614 8.1

Table 2 Values of lattice constant (in Å) for perovskite solids. The value of product of ionic charge (ZAZX) = 12 for perovskite
oxides.

solid rA(Å) rB (Å) rX (Å) a (Å) exp. a (Å) a (Å) a (Å) % error
[5] [5] [5] [5] [5] [6] (this work)
BaFeO3 1.61 0.585 1.35 3.994 3.975 3.998 4.116 3.1
BaMoO3 1.61 0.65 1.35 4.040 4.053 4.068 4.189 3.7
BaNbO3 1.61 0.68 1.35 4.080 4.091 4.104 4.224 3.5
BaSnO3 1.61 0.69 1.35 4.116 4.103 4.117 4.238 3.0
BaHfO3 1.61 0.71 1.35 4.171 4.128 4.141 4.259 2.1
BaZrO3 1.61 0.72 1.35 4.193 4.141 4.154 4.273 1.9
BaIrO3 1.61 0.625 1.35 4.100 4.023 4.045 4.161 1.5
BaPbO3 1.61 0.775 1.35 4.265 4.211 4.229 4.336 1.7
BaTbO3 1.61 0.76 1.35 4.285 4.192 4.204 4.319 0.8
BaPrO3 1.61 0.85 1.35 4.354 4.310 4.319 4.423 1.6
BaCeO3 1.61 0.87 1.35 4.397 4.336 4.346 4.447 1.1
BaAmO3 1.61 0.85 1.35 4.357 4.310 4.319 4.423 1.5
BaNpO3 1.61 0.87 1.35 4.384 4.336 4.346 4.447 1.4
BaUO3 1.61 0.89 1.35 4.387 4.363 4.372 4.469 1.9
BaPaO3 1.61 0.90 1.35 4.450 4.377 4.386 4.483 0.7
BaThO3 1.61 0.94 1.35 4.480 4.431 4.439 4.527 1.0
BaTiO3 1.61 0.605 1.35 4.012 3.999 4.021 4.137 3.1
SrMnO3 1.44 0.53 1.35 3.806 3.838 3.837 3.855 1.3
SrVO3 1.44 0.58 1.35 3.890 3.898 3.932 3.911 0.5
SrFeO3 1.44 0.585 1.35 3.850 3.904 3.908 3.918 1.8
SrTiO3 1.44 0.605 1.35 3.905 3.929 3.932 3.942 0.9
SrTcO3 1.44 0.645 1.35 3.949 3.979 3.981 3.987 1.0
SrMoO3 1.44 0.65 1.35 3.975 3.985 3.981 3.994 0.5
SrNbO3 1.44 0.68 1.35 4.016 4.023 4.018 4.029 0.3
SrSnO3 1.44 0.69 1.35 4.034 4.036 4.031 4.040 0.1
SrHfO3 1.44 0.71 1.35 4.069 4.062 4.056 4.064 0.1
SrTbO3 1.44 0.76 1.35 4.180 4.127 4.121 4.120 1.4
SrAmO3 1.44 0.85 1.35 4.230 4.248 4.240 4.224 0.1
SrPuO3 1.44 0.86 1.35 4.280 4.261 4.253 4.238 1.0
SrCoO3 1.44 0.53 1.35 3.850 3.838 3.837 3.855 0.1
SrZrO3 1.44 0.72 1.35 4.104 4.075 4.069 4.074 0.7
SrRuO3 1.44 0.68a 1.35 3.930b 3.927b – 4.040 2.8
CaVO3 1.34 0.58 1.35 3.767 3.857 3.838 3.796 0.8
CaTiO3 1.34 0.605 1.35 3.840 3.888 3.838 3.824 0.4
a
Ref. [21], b Ref. [22]

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Table 3 Values of lattice constant (in Å) for perovskite solids. The value of product of ionic charge (ZAZX) = 18 for perovskite oxides.

solid rA (Å) rB (Å) rX (Å) a (Å) a (Å) a (Å) a (Å) % error

[5] [5] [5] exp. [5] [5] [6] (this work)
EuTiO3 1.23 0.670 1.35 3.905 3.927 3.889 3.864 1.0
EuAlO3 1.23 0.535 1.35 3.725 3.755 3.724 3.704 0.6
EuCrO3 1.23 0.615 1.35 3.803 3.856 3.824 3.800 0.1
EuFeO3 1.23 0.645 1.35 3.836 3.894 3.856 3.836 –
CeAlO3 1.34 0.535 1.35 3.772 3.801 3.757 3.836 1.7
GdAlO3 1.22 0.535 1.35 3.710 3.750 3.719 3.693 0.5
GdCrO3 1.22 0.615 1.35 3.795 3.852 3.819 3.789 0.2
GdFeO3 1.22 0.645 1.35 3.820 3.890 3.851 3.825 0.1
LaAlO3 1.36 0.535 1.35 3.778 3.810 3.768 3.861 2.2
LaCrO3 1.36 0.615 1.35 3.874 3.909 3.866 3.953 2.0
LaFeO3 1.36 0.645 1.35 3.920 3.947 3.898 3.989 1.8
LaGaO3 1.36 0.620 1.35 3.874 3.915 3.866 3.961 2.2
LaRhO3 1.36 0.665 1.35 3.940 3.972 3.930 4.014 1.9
LaTiO3 1.36 0.670 1.35 3.920 3.979 3.930 4.021 2.6
LaVO3 1.36 0.640 1.35 3.910 3.940 3.891 3.986 1.9
NdAlO3 1.27 0.535 1.35 3.752 3.772 3.740 3.754 0.1
NdCoO3 1.27 0.545 1.35 3.777 3.784 3.753 3.764 0.3
NdCrO3 1.27 0.615 1.35 3.835 3.872 3.840 3.846 0.3
NdFeO3 1.27 0.645 1.35 3.870 3.910 3.872 3.882 0.3
NdMnO3 1.27 0.645 1.35 3.800 3.910 3.872 3.882 2.2
PrAlO3 1.30 0.535 1.35 3.757 3.784 3.746 3.789 0.9
PrCrO3 1.30 0.615 1.35 3.852 3.884 3.845 3.882 0.8
PrFeO3 1.30 0.645 1.35 3.887 3.923 3.877 3.918 0.8
PrGaO3 1.30 0.620 1.35 3.863 3.891 3.845 3.889 0.7
PrMnO3 1.30 0.645 1.35 3.820 3.923 3.877 3.918 2.6
PrVO3 1.30 0.640 1.35 3.890 3.916 3.871 3.914 0.6
SmAlO3 1.24 0.535 1.35 3.734 3.759 3.729 3.718 0.4
SmCoO3 1.24 0.545 1.35 3.750 3.771 3.742 3.729 0.6
SmVO3 1.24 0.640 1.35 3.890 3.892 3.855 3.843 1.2
SmFeO3 1.24 0.645 1.35 3.845 3.898 3.861 3.846 –
YAlO3 1.20 0.535 1.35 3.680 3.742 3.697 3.668 0.3
YCrO3 1.20 0.615 1.35 3.768 3.843 3.798 3.764 0.1
YFeO3 1.20 0.645 1.35 3.785 3.882 3.831 3.800 0.4
BiAlO3 1.03a 0.535 1.35 – 3.723c 3.715c 3.461 –
BiGaO3 1.03a 0.620 1.35 – 3.834d 3.821c 3.568 –
BiInO3 1.03a 0.800a 1.35 – 4.111c 4.193c 3.782 –
BiScO3 1.03a 0.745a 1.35 – 4.080c 3.974c 3.711 –
a
Ref. [21], c Ref. [23], d Ref. [24]

sistent with the available data reported so far, which proves
the validity of the approach. According to this idea we may
evaluate all-important properties of perovskite solids using
their ionic charge and average ionic radii, which are basic
parameters. It is also noteworthy that the proposed empiri-
cal relation is simpler, widely applicable and values ob-
tained are in better agreement with experiment data as
compared to the empirical relations proposed by previous
researchers. We have been reasonably successful in calcu-
lating lattice constant using the product of ionic charges
and ionic radii of the materials for perovskite solids. It is
natural to say that this model can easily be extended to
rocksalt, zinc blende and chalcopyrite crystals, for which
the work is in progress and will be appearing in a forth-
coming paper. Hence, it is possible to predict the order of
physical properties of binary and complex structured solids
from their ionic charges. The method presented in this
work will be helpful to material scientists for finding new
materials with desired lattice constant among a series of
structurally similar materials.
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