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Title: Materials Data on In5S5Cl by Materials Project

Abstract

In5S5Cl crystallizes in the monoclinic P2_1/m 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 2.64–2.70 Å. In the second In+2.20+ site, In+2.20+ is bonded to four S2- and two equivalent Cl1- atoms to form edge-sharing InS4Cl2 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.60 Å. Both In–Cl bond lengths are 2.83 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 (2.54 Å) and two longer (2.61 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. All In–S bond lengths are 2.58 Å. In the fifth In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are two shorter (3.25 Å) and one longer (3.31 Å) In–S bond lengths. Both In–Cl bond lengths are 3.24 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in amore » rectangular see-saw-like geometry to four In+2.20+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. Cl1- is bonded in a 2-coordinate geometry to four In+2.20+ atoms.« less

Publication Date:
Other Number(s):
mp-31263
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; In5S5Cl; Cl-In-S
OSTI Identifier:
1205543
DOI:
10.17188/1205543

Citation Formats

The Materials Project. Materials Data on In5S5Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205543.
The Materials Project. Materials Data on In5S5Cl by Materials Project. United States. doi:10.17188/1205543.
The Materials Project. 2020. "Materials Data on In5S5Cl by Materials Project". United States. doi:10.17188/1205543. https://www.osti.gov/servlets/purl/1205543. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1205543,
title = {Materials Data on In5S5Cl by Materials Project},
author = {The Materials Project},
abstractNote = {In5S5Cl crystallizes in the monoclinic P2_1/m 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 2.64–2.70 Å. In the second In+2.20+ site, In+2.20+ is bonded to four S2- and two equivalent Cl1- atoms to form edge-sharing InS4Cl2 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.60 Å. Both In–Cl bond lengths are 2.83 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 (2.54 Å) and two longer (2.61 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. All In–S bond lengths are 2.58 Å. In the fifth In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are two shorter (3.25 Å) and one longer (3.31 Å) In–S bond lengths. Both In–Cl bond lengths are 3.24 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 distorted T-shaped geometry to three In+2.20+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. Cl1- is bonded in a 2-coordinate geometry to four In+2.20+ atoms.},
doi = {10.17188/1205543},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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