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Title: Materials Data on CeCo5H3 by Materials Project

Abstract

CeCo5H3 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ce is bonded to two equivalent Co and six H atoms to form distorted CeCo2H6 hexagonal bipyramids that share corners with two equivalent CeCo2H6 hexagonal bipyramids, corners with two equivalent HCe2Co4 octahedra, and edges with two equivalent CeCo2H6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. Both Ce–Co bond lengths are 2.60 Å. There are four shorter (2.33 Å) and two longer (2.52 Å) Ce–H bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted T-shaped geometry to two equivalent Co and three H atoms. Both Co–Co bond lengths are 2.53 Å. There is two shorter (1.62 Å) and one longer (1.87 Å) Co–H bond length. In the second Co site, Co is bonded in a 1-coordinate geometry to one Ce, two equivalent Co, and one H atom. Both Co–Co bond lengths are 2.41 Å. The Co–H bond length is 1.79 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to eight Co atoms. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Ce and twomore » equivalent Co atoms to form HCe2Co2 tetrahedra that share corners with two equivalent HCe2Co4 octahedra, corners with six equivalent HCe2Co2 tetrahedra, edges with two equivalent HCe2Co4 octahedra, and an edgeedge with one HCe2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second H site, H is bonded to two equivalent Ce and four Co atoms to form HCe2Co4 octahedra that share corners with two equivalent CeCo2H6 hexagonal bipyramids, corners with two equivalent HCe2Co4 octahedra, corners with four equivalent HCe2Co2 tetrahedra, and edges with four equivalent HCe2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1213839
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; CeCo5H3; Ce-Co-H
OSTI Identifier:
1725061
DOI:
https://doi.org/10.17188/1725061

Citation Formats

The Materials Project. Materials Data on CeCo5H3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1725061.
The Materials Project. Materials Data on CeCo5H3 by Materials Project. United States. doi:https://doi.org/10.17188/1725061
The Materials Project. 2019. "Materials Data on CeCo5H3 by Materials Project". United States. doi:https://doi.org/10.17188/1725061. https://www.osti.gov/servlets/purl/1725061. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1725061,
title = {Materials Data on CeCo5H3 by Materials Project},
author = {The Materials Project},
abstractNote = {CeCo5H3 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ce is bonded to two equivalent Co and six H atoms to form distorted CeCo2H6 hexagonal bipyramids that share corners with two equivalent CeCo2H6 hexagonal bipyramids, corners with two equivalent HCe2Co4 octahedra, and edges with two equivalent CeCo2H6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. Both Ce–Co bond lengths are 2.60 Å. There are four shorter (2.33 Å) and two longer (2.52 Å) Ce–H bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted T-shaped geometry to two equivalent Co and three H atoms. Both Co–Co bond lengths are 2.53 Å. There is two shorter (1.62 Å) and one longer (1.87 Å) Co–H bond length. In the second Co site, Co is bonded in a 1-coordinate geometry to one Ce, two equivalent Co, and one H atom. Both Co–Co bond lengths are 2.41 Å. The Co–H bond length is 1.79 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to eight Co atoms. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Ce and two equivalent Co atoms to form HCe2Co2 tetrahedra that share corners with two equivalent HCe2Co4 octahedra, corners with six equivalent HCe2Co2 tetrahedra, edges with two equivalent HCe2Co4 octahedra, and an edgeedge with one HCe2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second H site, H is bonded to two equivalent Ce and four Co atoms to form HCe2Co4 octahedra that share corners with two equivalent CeCo2H6 hexagonal bipyramids, corners with two equivalent HCe2Co4 octahedra, corners with four equivalent HCe2Co2 tetrahedra, and edges with four equivalent HCe2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1725061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}