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Title: Materials Data on Ca3Mg(SiO4)2 by Materials Project

Abstract

Ca3MgSi2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.87 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.87 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.19 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 three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. 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 sharemore » corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558209
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca3Mg(SiO4)2; Ca-Mg-O-Si
OSTI Identifier:
1270223
DOI:
10.17188/1270223

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca3Mg(SiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270223.
Persson, Kristin, & Project, Materials. Materials Data on Ca3Mg(SiO4)2 by Materials Project. United States. doi:10.17188/1270223.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca3Mg(SiO4)2 by Materials Project". United States. doi:10.17188/1270223. https://www.osti.gov/servlets/purl/1270223. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270223,
title = {Materials Data on Ca3Mg(SiO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca3MgSi2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.87 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.87 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.19 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 three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. 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 three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom.},
doi = {10.17188/1270223},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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