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Title: Materials Data on SrCaSiO4 by Materials Project

Abstract

CaSrSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.09 Å. There are three inequivalent Ca2+ sites. In the first 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 2.36–2.81 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 2.33–2.86 Å. In the third 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 2.40–2.66 Å. There are three inequivalent Si4+ sites. In themore » first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, two Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two Ca2+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554006
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; SrCaSiO4; Ca-O-Si-Sr
OSTI Identifier:
1267689
DOI:
10.17188/1267689

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrCaSiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267689.
Persson, Kristin, & Project, Materials. Materials Data on SrCaSiO4 by Materials Project. United States. doi:10.17188/1267689.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrCaSiO4 by Materials Project". United States. doi:10.17188/1267689. https://www.osti.gov/servlets/purl/1267689. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1267689,
title = {Materials Data on SrCaSiO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaSrSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.09 Å. There are three inequivalent Ca2+ sites. In the first 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 2.36–2.81 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 2.33–2.86 Å. In the third 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 2.40–2.66 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, two Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two Ca2+, and one Si4+ atom.},
doi = {10.17188/1267689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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