I. Aliatis1, E. Lambruschi1, L. Mantovani1, D. Bersani1, S. And2, G. D. Gatta3, P. Gentile2, E.

Salvioli-Mariani1,
M. Prencipe4, M. Tribaudino1, P.P. Lottici1
1Universit

di Parma, Dipartimento di Fisica e Scienze della Terra, Parco Area delle Scienze 7/A, 43124 Parma, Italy, irene.aliatis@difest.unipr.it.
2Universit di Milano Bicocca, Dipartimento di Scienze dell'Ambiente e del Territorio e di Scienze della Terra, piazza della Scienza 4, 20126 Milano, Italy.
3Universit di Milano, Dipartimento di Scienze della Terra, via Botticelli 23, 20133 Milano, Italy.
4Universit di Torino, Dipartimento di Scienze della Terra, via Valperga Caluso 35, 10125 Torino, Italy.

Albite, NaAlSi3O8, is the sodic end-member of plagioclase and of the alkali feldspar-group minerals. Among framework silicates, albite is one of the
common rock-forming minerals of Earths crust. It occurs in granite pegmatite, metamorphic and sedimentary rocks.
The basic building unit of albite framework consists of rings of
four tetrahedra, with a pair of tetrahedra pointing up and a pair
pointing down, forming double-crankshaft chains. The 3D
structure forms tetrahedral cages with Na ions in the cavities
(site M).

Four symmetrically non-equivalent sites in

triclinic structure, labeled T1(0), T1(m),
T2(0) and T2(m), and two in monoclinic
one, i.e.T1 and T2

T2(m)

T1
T2

T1(0)

T2(0)

T1(m)
T1(m) T (m)
2
T2(0)

T2
T1
a

Ordered and disordered Na-feldspar

Name

Order
parameter

Symmetry

Al distribution (ti)

Low Albite

Qod = 1

Triclinic

t1o = 1.0, t1m = t2o = t2m = 0.0

Monoalbite

Qod = 0

Metrically and
topochemically
Monoclinic

2ti = 2t2 = 0.5

Analbite

Qod = 0 or
partial
order

Metrically triclinic and

topochemically
monoclinic

t1o = t1m = t2o = t2m = 0.25 or

t1o = t1m > t2o = t2m

High Albite

Qod = 0

Metrically and
topochemically triclinic

t1o > t1m > t2o = t2m

Intermediate
Albite

0 < Qod < 1

Triclinic

t1o > t1m = t2o = t2m

Qod defines the state of Al/Si order relative to completely ordered albite. It is calculated as Qod
= (<T1(0)O>-<T1(m) O>)/0.135. ti indicates the probability of occupying a tetrahedral Ti site
with Al and it was obtained from the averaged <TiO> bond lengths determined by singlecrystal structure refinements as ti = 0.25(1+nAn)+(<TiO>-<<TO>>)/0.135) [1,2].

T1(m)

a = 8.1395(5)
b = 12.7838(7)
c = 7.1597(6)
= 94.242(6)
= 116.590(7)
= 87.674(5)
V = 664.35(9) 3
<<TO>> = 1.64
Qod = 0.97
t1o = 0.95
By single-crystal structure
refinements

T2(0)

T2(m)

T1(0)

Experimental
measurements
have been
performed on
an albite
sample, var.
cleavelandite,
from Minas
Gerais, Brazil.

Low albite is generally described by a non-standard space

group C 1. The factor group analysis at point predicts 39
Ag Raman active modes and 39 Au infrared active modes
(including the 3 acoustic modes).
By using the CRYSTAL14 program [3], calculations were made at the hybrid Hartree-Fock/Density Functional
level (HF/DFT): the WC1LYP Hamiltonian, which provides excellent agreement between calculated and
experimentally measured vibrational frequencies (see e.g. [4]), was employed.
#
Ag(1)
Ag(2)
Ag(3)
Ag(4)
Ag(5)
Ag(6)
Ag(7)
Ag(8)
Ag(9)
Ag(10)
Ag(11)
Ag(12)
Ag(13)
Ag(14)
Ag(15)
Ag(16)
Ag(17)
Ag(18)
Ag(19)
Ag(20)
Ag(21)
Ag(22)
Ag(23)
Ag(24)
Ag(25)
Ag(26)
Ag(27)
Ag(28)
Ag(29)
Ag(30)
Ag(31)
Ag(32)
Ag(33)
Ag(34)
Ag(35)
Ag(36)
Ag(37)
Ag(38)
Ag(39)

Measured frequencies
from
from
this work
McKeown [5]
67
67
71
86
89
115
111
145
140
152
150
163
160
170
168
180
186
183
210
207
216
252
250
269
268
291
289
311
307
329
327
348
346
346
367
400
396
408
406
416
457
455
479
477
490
507
505
528
579
578
633
632
647
645
720
720
720
764
762
776
816
814
979
977
1007
1005
1015
1033
1030
1046
1046
1099
1098
1115
1116
1152
1151
1170

n 290

cm-1

Tetrahedral cage shear

n 485 cm-1

Total

98.84

1.75

Si apfu
Al
Ca
Na
K
cations

3.00
1.01
0.01
0.97
0.02
5.00

0.020
0.013
0.004
0.016
0.005

T site
M site

4.00
1.00

0.034
0.025

Or %
Ab
An

1.79
97.29
0.92

0.46
0.79
0.40

Raman spectra have been collected on the (010) face of different fragments with a
Horiba Jobin-Yvon LabRAM apparatus ( = 632.8 nm). Samples were mounted on a
goniometric stage and oriented under the 50X microscope: the incident beam
polarization was made to correspond to the a crystallographic axis (=0).

Tetrahedral ring breathing

254
271
290
310
329
350

398
410
419
466
485
492
513

2
1.10
0.46
0.08
0.36
0.09

By SEM-EDS analyses

Calculated
frequencies
66
73
92
118
148
151
161
168
176
187
207

SiO2 wt%
Al2O3
CaO
Na2O
K2O

Avg.
67.71
19.32
0.19
11.29
0.32

n 513 cm-1
Bending Al-O-Si and Si-O-Si

n 825 cm-1
Deformation mode of
the tetrahedra

579
634
649
724
768
784
825
972
1001
1012
1037
1044
1102
1117
1156

REFERENCES
[1] Angel R. J. et al. (1990) Am. Mineral., 75, 150-162.
[2] Tribaudino M. et al. (2010) Contrib. Mineral. Petrol., 160, 899-908.
[3] Dovesi R. et al. University of Torino, Torino, 2014.
[4] Prencipe M. et al. (2012) Eur. J. Mineral., 24, 457-464.
[5] McKeown D. A. (2005) Am. Mineral., 90, 1506-1517.

CONCLUSIONS:
The comparison between the frequencies measured by Raman spectroscopy on the natural
sample with those calculated by HF/DFT is reported. All the expected 39 Ag modes have been
identified in the Raman spectra and their frequencies well correspond to the calculated ones
(the average absolute discrepancy (<||>) is ~ 3 cm-1; the maximum discrepancy (||max) is ~
10 cm-1). The very good quality of the WC1LYP results allowed for reliable assignments to
specific patterns of atomic vibrational motion (normal modes).