Materials Data on CaH2 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1718541
- Report Number(s):
- mp-1181926
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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