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Title: Materials Data on CaMgSiO4 by Materials Project

Abstract

CaMgSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 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 a spread of Mg–O bond distances ranging from 1.99–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-649595
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; CaMgSiO4; Ca-Mg-O-Si
OSTI Identifier:
1280899
DOI:
10.17188/1280899

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaMgSiO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1280899.
Persson, Kristin, & Project, Materials. Materials Data on CaMgSiO4 by Materials Project. United States. doi:10.17188/1280899.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CaMgSiO4 by Materials Project". United States. doi:10.17188/1280899. https://www.osti.gov/servlets/purl/1280899. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1280899,
title = {Materials Data on CaMgSiO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaMgSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 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 a spread of Mg–O bond distances ranging from 1.99–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom.},
doi = {10.17188/1280899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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