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Title: Materials Data on CaH2 by Materials Project

Abstract

CaH2 crystallizes in the hexagonal P6_3/mmc 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 2.20–2.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent Ca2+ atoms to form distorted HCa5 trigonal bipyramids that share corners with twelve equivalent HCa6 octahedra, corners with eight equivalent HCa5 trigonal bipyramids, edges with six equivalent HCa5 trigonal bipyramids, and faces with six equivalent HCa6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. In the second H1- site, H1- is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with twelve equivalent HCa6 octahedra, corners with twelve equivalent HCa5 trigonal bipyramids, edges with six equivalent HCa6 octahedra, faces with two equivalent HCa6 octahedra, and faces with six equivalent HCa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°.

Authors:
Publication Date:
Other Number(s):
mp-24809
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:
1200237
DOI:
https://doi.org/10.17188/1200237

Citation Formats

The Materials Project. Materials Data on CaH2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200237.
The Materials Project. Materials Data on CaH2 by Materials Project. United States. doi:https://doi.org/10.17188/1200237
The Materials Project. 2020. "Materials Data on CaH2 by Materials Project". United States. doi:https://doi.org/10.17188/1200237. https://www.osti.gov/servlets/purl/1200237. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1200237,
title = {Materials Data on CaH2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaH2 crystallizes in the hexagonal P6_3/mmc 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 2.20–2.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent Ca2+ atoms to form distorted HCa5 trigonal bipyramids that share corners with twelve equivalent HCa6 octahedra, corners with eight equivalent HCa5 trigonal bipyramids, edges with six equivalent HCa5 trigonal bipyramids, and faces with six equivalent HCa6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. In the second H1- site, H1- is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with twelve equivalent HCa6 octahedra, corners with twelve equivalent HCa5 trigonal bipyramids, edges with six equivalent HCa6 octahedra, faces with two equivalent HCa6 octahedra, and faces with six equivalent HCa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°.},
doi = {10.17188/1200237},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}