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Title: Materials Data on CaSO4 by Materials Project

Abstract

CaSO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are four shorter (2.41 Å) and four longer (2.57 Å) Ca–O bond lengths. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-3082
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaSO4; Ca-O-S
OSTI Identifier:
1205181
DOI:
https://doi.org/10.17188/1205181

Citation Formats

The Materials Project. Materials Data on CaSO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205181.
The Materials Project. Materials Data on CaSO4 by Materials Project. United States. doi:https://doi.org/10.17188/1205181
The Materials Project. 2020. "Materials Data on CaSO4 by Materials Project". United States. doi:https://doi.org/10.17188/1205181. https://www.osti.gov/servlets/purl/1205181. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1205181,
title = {Materials Data on CaSO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are four shorter (2.41 Å) and four longer (2.57 Å) Ca–O bond lengths. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.},
doi = {10.17188/1205181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}