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Title: Materials Data on In2Br3 by Materials Project

Abstract

(In)2(In7Br10)3(InBr2)9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of four indium molecules, six InBr2 clusters, and one In7Br10 framework. In each InBr2 cluster, there are three inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.14 Å) and one longer (3.18 Å) In–Br bond lengths. In the second In+1.50+ site, In+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.64 Å. In the third In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.64 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two In+1.50+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fifth Br1- site, Br1-more » is bonded in a single-bond geometry to one In+1.50+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the In7Br10 framework, there are twenty-one inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.64 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.63 Å. In the third In+1.50+ site, In+1.50+ is bonded in a 4-coordinate geometry to two Br1- atoms. There are one shorter (3.37 Å) and one longer (3.41 Å) In–Br bond lengths. In the fourth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.24–3.43 Å. In the fifth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.22–3.50 Å. In the sixth In+1.50+ site, In+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) In–Br bond lengths. In the seventh In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) In–Br bond lengths. In the eighth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.64 Å. In the ninth In+1.50+ site, In+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.61 Å) and one longer (2.65 Å) In–Br bond lengths. In the tenth In+1.50+ site, In+1.50+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.47 Å) and one longer (3.50 Å) In–Br bond lengths. In the eleventh In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.48 Å) and one longer (3.50 Å) In–Br bond lengths. In the twelfth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.63 Å. In the thirteenth In+1.50+ site, In+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) In–Br bond lengths. In the fourteenth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.18–3.45 Å. In the fifteenth In+1.50+ site, In+1.50+ is bonded in a 5-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.25–3.41 Å. In the sixteenth In+1.50+ site, In+1.50+ is bonded in a 1-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.23–3.49 Å. In the seventeenth In+1.50+ site, In+1.50+ is bonded in a 4-coordinate geometry to two Br1- atoms. There are one shorter (3.36 Å) and one longer (3.42 Å) In–Br bond lengths. In the eighteenth In+1.50+ site, In+1.50+ is bonded in a 4-coordinate geometry to two Br1- atoms. There are one shorter (3.37 Å) and one longer (3.42 Å) In–Br bond lengths. In the nineteenth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.63 Å. In the twentieth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.62 Å) and one longer (2.65 Å) In–Br bond lengths. In the twenty-first In+1.50+ site, In+1.50+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.34–3.52 Å. There are thirty inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.50+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two In+1.50+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the tenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted L-shaped geometry to three In+1.50+ atoms. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fourteenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the sixteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the seventeenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the eighteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the nineteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the twentieth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the twenty-second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three In+1.50+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.50+ atoms. In the twenty-seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two In+1.50+ atoms. In the twenty-eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the twenty-ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the thirtieth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three In+1.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-685174
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; In2Br3; Br-In
OSTI Identifier:
1284121
DOI:
https://doi.org/10.17188/1284121

Citation Formats

The Materials Project. Materials Data on In2Br3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1284121.
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The Materials Project. Materials Data on In2Br3 by Materials Project. United States. doi:https://doi.org/10.17188/1284121
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The Materials Project. 2014. "Materials Data on In2Br3 by Materials Project". United States. doi:https://doi.org/10.17188/1284121. https://www.osti.gov/servlets/purl/1284121. Pub date:Tue Feb 25 00:00:00 EST 2014
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@article{osti_1284121,
title = {Materials Data on In2Br3 by Materials Project},
author = {The Materials Project},
abstractNote = {(In)2(In7Br10)3(InBr2)9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of four indium molecules, six InBr2 clusters, and one In7Br10 framework. In each InBr2 cluster, there are three inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.14 Å) and one longer (3.18 Å) In–Br bond lengths. In the second In+1.50+ site, In+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.64 Å. In the third In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.64 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two In+1.50+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the In7Br10 framework, there are twenty-one inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.64 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.63 Å. In the third In+1.50+ site, In+1.50+ is bonded in a 4-coordinate geometry to two Br1- atoms. There are one shorter (3.37 Å) and one longer (3.41 Å) In–Br bond lengths. In the fourth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.24–3.43 Å. In the fifth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.22–3.50 Å. In the sixth In+1.50+ site, In+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) In–Br bond lengths. In the seventh In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) In–Br bond lengths. In the eighth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.64 Å. In the ninth In+1.50+ site, In+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.61 Å) and one longer (2.65 Å) In–Br bond lengths. In the tenth In+1.50+ site, In+1.50+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.47 Å) and one longer (3.50 Å) In–Br bond lengths. In the eleventh In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.48 Å) and one longer (3.50 Å) In–Br bond lengths. In the twelfth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.63 Å. In the thirteenth In+1.50+ site, In+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) In–Br bond lengths. In the fourteenth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.18–3.45 Å. In the fifteenth In+1.50+ site, In+1.50+ is bonded in a 5-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.25–3.41 Å. In the sixteenth In+1.50+ site, In+1.50+ is bonded in a 1-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.23–3.49 Å. In the seventeenth In+1.50+ site, In+1.50+ is bonded in a 4-coordinate geometry to two Br1- atoms. There are one shorter (3.36 Å) and one longer (3.42 Å) In–Br bond lengths. In the eighteenth In+1.50+ site, In+1.50+ is bonded in a 4-coordinate geometry to two Br1- atoms. There are one shorter (3.37 Å) and one longer (3.42 Å) In–Br bond lengths. In the nineteenth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.63 Å. In the twentieth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.62 Å) and one longer (2.65 Å) In–Br bond lengths. In the twenty-first In+1.50+ site, In+1.50+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.34–3.52 Å. There are thirty inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.50+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two In+1.50+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the tenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted L-shaped geometry to three In+1.50+ atoms. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fourteenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the sixteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the seventeenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the eighteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the nineteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the twentieth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the twenty-second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three In+1.50+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.50+ atoms. In the twenty-seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two In+1.50+ atoms. In the twenty-eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the twenty-ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the thirtieth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three In+1.50+ atoms.},
doi = {10.17188/1284121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Feb 25 00:00:00 EST 2014},
month = {Tue Feb 25 00:00:00 EST 2014}
}
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DOI: https://doi.org/10.17188/1284121
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