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Title: Materials Data on Ce2H5 by Materials Project

Abstract

Ce2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.35–2.72 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.34–2.72 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ce atoms to form HCe4 tetrahedra that share corners with six equivalent HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with two equivalent HCe6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the second H site, H is bonded to six Ce atoms to form HCe6 octahedra that share corners with four equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with four equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°.

Publication Date:
Other Number(s):
mp-1104579
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; Ce2H5; Ce-H
OSTI Identifier:
1751027
DOI:
https://doi.org/10.17188/1751027

Citation Formats

The Materials Project. Materials Data on Ce2H5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751027.
The Materials Project. Materials Data on Ce2H5 by Materials Project. United States. doi:https://doi.org/10.17188/1751027
The Materials Project. 2020. "Materials Data on Ce2H5 by Materials Project". United States. doi:https://doi.org/10.17188/1751027. https://www.osti.gov/servlets/purl/1751027. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1751027,
title = {Materials Data on Ce2H5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.35–2.72 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.34–2.72 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ce atoms to form HCe4 tetrahedra that share corners with six equivalent HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with two equivalent HCe6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the second H site, H is bonded to six Ce atoms to form HCe6 octahedra that share corners with four equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with four equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°.},
doi = {10.17188/1751027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}