List Acmite

General Information

Chemical formula: NaFeSi2O6
Number of formula in unit cell: 4
Space group: #15, C2/c
Lattice parameters:
a (Å) b (Å) c (Å) α (°) β (°) γ (°) volume (Å3)
9.6554 8.7952 5.2942 90 107.396 90 429.026

Atom Coordinates

Inequivalent atomic positions

Atom x y z site
Na 0.00000 0.29880 0.25000 4e
Fe 0.00000 0.89900 0.25000 4e
Si 0.29080 0.08960 0.23600 8f
O1 0.11430 0.07850 0.13840 8f
O2 0.35910 0.25530 0.30150 8f
O3 0.35230 0.00760 0.01300 8f

Atoms in primitive cells

Atom x y z
1 Na 0.2988 0.2988 0.25
2 Na 0.7012 0.7012 0.75
3 Fe 0.899 0.899 0.25
4 Fe 0.101 0.101 0.75
5 Si 0.3804 0.7988 0.236
6 Si 0.6196 0.2012 0.764
7 Si 0.7988 0.3804 0.264
8 Si 0.2012 0.6196 0.736
9 O 0.1928 0.9642 0.1384
10 O 0.8072 0.0358 0.8616
11 O 0.9642 0.1928 0.3616
12 O 0.0358 0.8072 0.6384
13 O 0.6144 0.8962 0.3015
14 O 0.3856 0.1038 0.6985
15 O 0.8962 0.6144 0.1985
16 O 0.1038 0.3856 0.8015
17 O 0.3599 0.6553 0.013
18 O 0.6401 0.3447 0.987
19 O 0.6553 0.3599 0.487
20 O 0.3447 0.6401 0.513

Crystal Structure

3D Interactive Structure


Structure source: Almandine

Input download

Download atom coordinates input card for Acmite



Equation of State

3rd-order Birch-Murnaghan

V03) B0 (GPa) B0
429.40 117 3.2

Reference

Downs, R. T., & Singh, A. K. (2006). Analysis of deviatoric stress from nonhydrostatic pressure on a single crystal in a diamond anvil cell: The case of monoclinic aegirine, NaFeSi2O6. Journal of Physics and Chemistry of Solids, 67(9), 1995–2000. https://doi.org/10.1016/j.jpcs.2006.05.035





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