List Acmite
General Information
Chemical formula: NaFeSi2O6Number 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
| V0 (Å3) | 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