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Title: Materials Data on Cs3B6H12S4Br by Materials Project

Abstract

Cs3B6H12S4Br crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight H1+ and two equivalent Br1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.35 Å. There are one shorter (3.62 Å) and one longer (3.65 Å) Cs–Br bond lengths. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to two equivalent H1+ and two S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–S bond lengths are 1.93 Å. In the second B1- site, B1- is bonded to two H1+ and two equivalent S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.22 Å. Both B–S bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. There are two inequivalent S2-more » sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B1- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent B1- atoms. Br1- is bonded to six equivalent Cs1+ atoms to form face-sharing BrCs6 octahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-695929
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; Cs3B6H12S4Br; B-Br-Cs-H-S
OSTI Identifier:
1284912
DOI:
10.17188/1284912

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3B6H12S4Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284912.
Persson, Kristin, & Project, Materials. Materials Data on Cs3B6H12S4Br by Materials Project. United States. doi:10.17188/1284912.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3B6H12S4Br by Materials Project". United States. doi:10.17188/1284912. https://www.osti.gov/servlets/purl/1284912. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284912,
title = {Materials Data on Cs3B6H12S4Br by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3B6H12S4Br crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight H1+ and two equivalent Br1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.35 Å. There are one shorter (3.62 Å) and one longer (3.65 Å) Cs–Br bond lengths. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to two equivalent H1+ and two S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–S bond lengths are 1.93 Å. In the second B1- site, B1- is bonded to two H1+ and two equivalent S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.22 Å. Both B–S bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B1- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent B1- atoms. Br1- is bonded to six equivalent Cs1+ atoms to form face-sharing BrCs6 octahedra.},
doi = {10.17188/1284912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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