U.S. Department of EnergyOffice of Scientific and Technical Information
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}
}