Materials Data on CaH2 by Materials Project
Abstract
CaH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.21–2.74 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Ca2+ atoms to form a mixture of corner, edge, and face-sharing HCa6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. In the second H1- site, H1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1181926
- 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; CaH2; Ca-H
- OSTI Identifier:
- 1718541
- DOI:
- https://doi.org/10.17188/1718541
Citation Formats
The Materials Project. Materials Data on CaH2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718541.
The Materials Project. Materials Data on CaH2 by Materials Project. United States. doi:https://doi.org/10.17188/1718541
The Materials Project. 2020.
"Materials Data on CaH2 by Materials Project". United States. doi:https://doi.org/10.17188/1718541. https://www.osti.gov/servlets/purl/1718541. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1718541,
title = {Materials Data on CaH2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.21–2.74 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Ca2+ atoms to form a mixture of corner, edge, and face-sharing HCa6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. In the second H1- site, H1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms.},
doi = {10.17188/1718541},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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