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Title: Materials Data on Rb2CaH4 by Materials Project

Abstract

Rb2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to nine H1- atoms. There are a spread of Rb–H bond distances ranging from 2.92–3.19 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 (2.26 Å) and two longer (2.31 Å) Ca–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Ca2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-24517
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; Rb2CaH4; Ca-H-Rb
OSTI Identifier:
1200130
DOI:
https://doi.org/10.17188/1200130

Citation Formats

The Materials Project. Materials Data on Rb2CaH4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200130.
The Materials Project. Materials Data on Rb2CaH4 by Materials Project. United States. doi:https://doi.org/10.17188/1200130
The Materials Project. 2020. "Materials Data on Rb2CaH4 by Materials Project". United States. doi:https://doi.org/10.17188/1200130. https://www.osti.gov/servlets/purl/1200130. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1200130,
title = {Materials Data on Rb2CaH4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to nine H1- atoms. There are a spread of Rb–H bond distances ranging from 2.92–3.19 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 (2.26 Å) and two longer (2.31 Å) Ca–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Ca2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1200130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}