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Title: Materials Data on CaFe(SiO3)2 by Materials Project

Abstract

CaFeSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.19 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-18890
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; CaFe(SiO3)2; Ca-Fe-O-Si
OSTI Identifier:
1193592
DOI:
https://doi.org/10.17188/1193592

Citation Formats

The Materials Project. Materials Data on CaFe(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193592.
The Materials Project. Materials Data on CaFe(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193592
The Materials Project. 2020. "Materials Data on CaFe(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193592. https://www.osti.gov/servlets/purl/1193592. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1193592,
title = {Materials Data on CaFe(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaFeSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.19 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1193592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}