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Title: Materials Data on Rb3MgH5 by Materials Project

Abstract

Rb3MgH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.08 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

Publication Date:
Other Number(s):
mp-643712
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; Rb3MgH5; H-Mg-Rb
OSTI Identifier:
1280349
DOI:
https://doi.org/10.17188/1280349

Citation Formats

The Materials Project. Materials Data on Rb3MgH5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280349.
The Materials Project. Materials Data on Rb3MgH5 by Materials Project. United States. doi:https://doi.org/10.17188/1280349
The Materials Project. 2020. "Materials Data on Rb3MgH5 by Materials Project". United States. doi:https://doi.org/10.17188/1280349. https://www.osti.gov/servlets/purl/1280349. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280349,
title = {Materials Data on Rb3MgH5 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3MgH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.08 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.},
doi = {10.17188/1280349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}