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

Abstract

MgCr(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.20 Å) Cr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Cr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Cr2+, and one Si4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1210573
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; MgCr(SiO3)2; Cr-Mg-O-Si
OSTI Identifier:
1751865
DOI:
https://doi.org/10.17188/1751865

Citation Formats

The Materials Project. Materials Data on MgCr(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751865.
The Materials Project. Materials Data on MgCr(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751865
The Materials Project. 2020. "Materials Data on MgCr(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751865. https://www.osti.gov/servlets/purl/1751865. Pub date:Sat May 23 00:00:00 EDT 2020
@article{osti_1751865,
title = {Materials Data on MgCr(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCr(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.20 Å) Cr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Cr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Cr2+, and one Si4+ atom.},
doi = {10.17188/1751865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}