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Title: Materials Data on Rb3Mo2Br9 by Materials Project

Abstract

Rb3Mo2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent MoBr6 octahedra. There are six shorter (3.75 Å) and six longer (3.86 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent MoBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent MoBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Rb–Br bond distances ranging from 3.64–4.17 Å. Mo3+ is bonded to six Br1- atoms to form MoBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one MoBr6 octahedra. There are three shorter (2.58 Å) and three longer (2.63 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo3+ atom. Inmore » the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Mo3+ atoms.« less

Publication Date:
Other Number(s):
mp-29459
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; Rb3Mo2Br9; Br-Mo-Rb
OSTI Identifier:
1203848
DOI:
https://doi.org/10.17188/1203848

Citation Formats

The Materials Project. Materials Data on Rb3Mo2Br9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203848.
The Materials Project. Materials Data on Rb3Mo2Br9 by Materials Project. United States. doi:https://doi.org/10.17188/1203848
The Materials Project. 2020. "Materials Data on Rb3Mo2Br9 by Materials Project". United States. doi:https://doi.org/10.17188/1203848. https://www.osti.gov/servlets/purl/1203848. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203848,
title = {Materials Data on Rb3Mo2Br9 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3Mo2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent MoBr6 octahedra. There are six shorter (3.75 Å) and six longer (3.86 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent MoBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent MoBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Rb–Br bond distances ranging from 3.64–4.17 Å. Mo3+ is bonded to six Br1- atoms to form MoBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one MoBr6 octahedra. There are three shorter (2.58 Å) and three longer (2.63 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Mo3+ atoms.},
doi = {10.17188/1203848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}