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Title: Materials Data on CaH3 by Materials Project

Abstract

CaH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen H atoms. There are eight shorter (2.28 Å) and six longer (2.64 Å) Ca–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Ca atoms to form HCa4 tetrahedra that share corners with twelve equivalent HCa6 octahedra, corners with sixteen equivalent HCa4 tetrahedra, edges with six equivalent HCa4 tetrahedra, and faces with four equivalent HCa6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H site, H is bonded to six equivalent Ca atoms to form HCa6 octahedra that share corners with six equivalent HCa6 octahedra, corners with twenty-four equivalent HCa4 tetrahedra, edges with twelve equivalent HCa6 octahedra, and faces with eight equivalent HCa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1183578
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaH3; Ca-H
OSTI Identifier:
1729289
DOI:
https://doi.org/10.17188/1729289

Citation Formats

The Materials Project. Materials Data on CaH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729289.
The Materials Project. Materials Data on CaH3 by Materials Project. United States. doi:https://doi.org/10.17188/1729289
The Materials Project. 2020. "Materials Data on CaH3 by Materials Project". United States. doi:https://doi.org/10.17188/1729289. https://www.osti.gov/servlets/purl/1729289. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729289,
title = {Materials Data on CaH3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen H atoms. There are eight shorter (2.28 Å) and six longer (2.64 Å) Ca–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Ca atoms to form HCa4 tetrahedra that share corners with twelve equivalent HCa6 octahedra, corners with sixteen equivalent HCa4 tetrahedra, edges with six equivalent HCa4 tetrahedra, and faces with four equivalent HCa6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H site, H is bonded to six equivalent Ca atoms to form HCa6 octahedra that share corners with six equivalent HCa6 octahedra, corners with twenty-four equivalent HCa4 tetrahedra, edges with twelve equivalent HCa6 octahedra, and faces with eight equivalent HCa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1729289},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}