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Title: Materials Data on Ca2SiO4 by Materials Project

Abstract

Ca2SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom.

Publication Date:
Other Number(s):
mp-674334
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; Ca2SiO4; Ca-O-Si
OSTI Identifier:
1282461
DOI:
10.17188/1282461

Citation Formats

The Materials Project. Materials Data on Ca2SiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282461.
The Materials Project. Materials Data on Ca2SiO4 by Materials Project. United States. doi:10.17188/1282461.
The Materials Project. 2020. "Materials Data on Ca2SiO4 by Materials Project". United States. doi:10.17188/1282461. https://www.osti.gov/servlets/purl/1282461. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282461,
title = {Materials Data on Ca2SiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom.},
doi = {10.17188/1282461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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