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Title: Materials Data on CaSO4 by Materials Project

Abstract

CaSO4 is Zircon-like structured and crystallizes in the orthorhombic Cmcm 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 2.38–2.59 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4406
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; CaSO4; Ca-O-S
OSTI Identifier:
1208130
DOI:
10.17188/1208130

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaSO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208130.
Persson, Kristin, & Project, Materials. Materials Data on CaSO4 by Materials Project. United States. doi:10.17188/1208130.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaSO4 by Materials Project". United States. doi:10.17188/1208130. https://www.osti.gov/servlets/purl/1208130. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1208130,
title = {Materials Data on CaSO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaSO4 is Zircon-like structured and crystallizes in the orthorhombic Cmcm 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 2.38–2.59 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.},
doi = {10.17188/1208130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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