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Title: Materials Data on Rb4Mg3H10 by Materials Project

Abstract

Rb4Mg3H10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Rb–H bond distances ranging from 2.88–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to seven H1- atoms. There are a spread of Rb–H bond distances ranging from 2.97–3.11 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form face-sharing MgH6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Mg–H bond length. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–H bond distances ranging from 1.90–2.13 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four Rb1+ and two Mg2+ atoms to form a mixture of distorted edge and corner-sharing HRb4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second H1- site, H1- is bondedmore » in a distorted linear geometry to two equivalent Rb1+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a 2-coordinate geometry to four Rb1+ and two Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mg2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24662
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; Rb4Mg3H10; H-Mg-Rb
OSTI Identifier:
1200185
DOI:
https://doi.org/10.17188/1200185

Citation Formats

The Materials Project. Materials Data on Rb4Mg3H10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200185.
The Materials Project. Materials Data on Rb4Mg3H10 by Materials Project. United States. doi:https://doi.org/10.17188/1200185
The Materials Project. 2020. "Materials Data on Rb4Mg3H10 by Materials Project". United States. doi:https://doi.org/10.17188/1200185. https://www.osti.gov/servlets/purl/1200185. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1200185,
title = {Materials Data on Rb4Mg3H10 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb4Mg3H10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Rb–H bond distances ranging from 2.88–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to seven H1- atoms. There are a spread of Rb–H bond distances ranging from 2.97–3.11 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form face-sharing MgH6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Mg–H bond length. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–H bond distances ranging from 1.90–2.13 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four Rb1+ and two Mg2+ atoms to form a mixture of distorted edge and corner-sharing HRb4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second H1- site, H1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a 2-coordinate geometry to four Rb1+ and two Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mg2+ atom.},
doi = {10.17188/1200185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}