Materials Data on FeSiO3 by Materials Project
FeSiO3 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.70 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Fe2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one Si4+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1685271
- Report Number(s):
- mp-1199561
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on FeSiO3 by Materials Project
Materials Data on NaCa3AlFe3(SiO3)8 by Materials Project
Materials Data on Ca4ZnFe3(SiO3)8 by Materials Project
Dataset
·
Mon Aug 03 00:00:00 EDT 2020
·
OSTI ID:1280963
Materials Data on NaCa3AlFe3(SiO3)8 by Materials Project
Dataset
·
Thu Apr 30 00:00:00 EDT 2020
·
OSTI ID:1288067
Materials Data on Ca4ZnFe3(SiO3)8 by Materials Project
Dataset
·
Wed Apr 29 00:00:00 EDT 2020
·
OSTI ID:1734035