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Title: Materials Data on FeSiO3 by Materials Project

Abstract

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 withmore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1199561
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; FeSiO3; Fe-O-Si
OSTI Identifier:
1685271
DOI:
https://doi.org/10.17188/1685271

Citation Formats

The Materials Project. Materials Data on FeSiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685271.
The Materials Project. Materials Data on FeSiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1685271
The Materials Project. 2020. "Materials Data on FeSiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1685271. https://www.osti.gov/servlets/purl/1685271. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685271,
title = {Materials Data on FeSiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1685271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}