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 = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}