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Title: Materials Data on In5S5Br by Materials Project

Abstract

In5S5Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. In the second In+2.20+ site, In+2.20+ is bonded to four S2- and two equivalent Br1- atoms to form edge-sharing InS4Br2 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.64 Å. Both In–Br bond lengths are 2.93 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.59 Å) In–S bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.60 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to four S2- and one Br1- atom. There are two shorter (3.18 Å) and two longer (3.32 Å) In–S bond lengths. The In–Br bond length is 3.34 Å. There are five inequivalent S2- sites. In the first S2-more » site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+2.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Br1- is bonded in a 3-coordinate geometry to three In+2.20+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510347
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; In5S5Br; Br-In-S
OSTI Identifier:
1262893
DOI:
10.17188/1262893

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on In5S5Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262893.
Persson, Kristin, & Project, Materials. Materials Data on In5S5Br by Materials Project. United States. doi:10.17188/1262893.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on In5S5Br by Materials Project". United States. doi:10.17188/1262893. https://www.osti.gov/servlets/purl/1262893. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1262893,
title = {Materials Data on In5S5Br by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {In5S5Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. In the second In+2.20+ site, In+2.20+ is bonded to four S2- and two equivalent Br1- atoms to form edge-sharing InS4Br2 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.64 Å. Both In–Br bond lengths are 2.93 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.59 Å) In–S bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.60 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to four S2- and one Br1- atom. There are two shorter (3.18 Å) and two longer (3.32 Å) In–S bond lengths. The In–Br bond length is 3.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+2.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Br1- is bonded in a 3-coordinate geometry to three In+2.20+ atoms.},
doi = {10.17188/1262893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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