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:
- Publication Date:
- Other Number(s):
- mp-4406
- 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:
- 1208130
- DOI:
- https://doi.org/10.17188/1208130
Citation Formats
The Materials Project. Materials Data on CaSO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1208130.
The Materials Project. Materials Data on CaSO4 by Materials Project. United States. doi:https://doi.org/10.17188/1208130
The Materials Project. 2020.
"Materials Data on CaSO4 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}
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