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

Abstract

CaMgSi2O6 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 2.35–2.82 Å. 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 four shorter (2.08 Å) and two longer (2.16 Å) Mg–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 34–58°. 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 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-6766
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; CaMg(SiO3)2; Ca-Mg-O-Si
OSTI Identifier:
1283112
DOI:
https://doi.org/10.17188/1283112

Citation Formats

The Materials Project. Materials Data on CaMg(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283112.
The Materials Project. Materials Data on CaMg(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1283112
The Materials Project. 2020. "Materials Data on CaMg(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1283112. https://www.osti.gov/servlets/purl/1283112. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283112,
title = {Materials Data on CaMg(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMgSi2O6 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 2.35–2.82 Å. 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 four shorter (2.08 Å) and two longer (2.16 Å) Mg–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 34–58°. 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 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom.},
doi = {10.17188/1283112},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}