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Title: Materials Data on Cs2CaH4 by Materials Project

Abstract

Cs2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.17–3.27 Å. Ca2+ is bonded to six H1- atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.31 Å) and two longer (2.32 Å) Ca–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second H1- site, H1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted corner and edge-sharing HCs5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

Publication Date:
Other Number(s):
mp-697133
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; Cs2CaH4; Ca-Cs-H
OSTI Identifier:
1285115
DOI:
10.17188/1285115

Citation Formats

The Materials Project. Materials Data on Cs2CaH4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285115.
The Materials Project. Materials Data on Cs2CaH4 by Materials Project. United States. doi:10.17188/1285115.
The Materials Project. 2020. "Materials Data on Cs2CaH4 by Materials Project". United States. doi:10.17188/1285115. https://www.osti.gov/servlets/purl/1285115. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1285115,
title = {Materials Data on Cs2CaH4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.17–3.27 Å. Ca2+ is bonded to six H1- atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.31 Å) and two longer (2.32 Å) Ca–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second H1- site, H1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted corner and edge-sharing HCs5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1285115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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