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Title: Materials Data on In2Cl3 by Materials Project

Abstract

InIn7Cl12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of eight indium molecules and one In7Cl12 framework. In the In7Cl12 framework, there are eight inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) In–Cl bond lengths. In the second In+1.50+ site, In+1.50+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.51–2.63 Å. In the third In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.21–3.37 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are two shorter (3.14 Å) and one longer (3.28 Å) In–Cl bond lengths. In the fifth In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.12–3.39 Å. In the sixth In+1.50+ site, In+1.50+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of In–Cl bond distancesmore » ranging from 3.09–3.36 Å. In the seventh In+1.50+ site, In+1.50+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.52–2.58 Å. In the eighth In+1.50+ site, In+1.50+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.54–2.59 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two In+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three In+1.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three In+1.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three In+1.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five In+1.50+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three In+1.50+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three In+1.50+ atoms.« less

Publication Date:
Other Number(s):
mp-667324
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; In2Cl3; Cl-In
OSTI Identifier:
1281501
DOI:
10.17188/1281501

Citation Formats

The Materials Project. Materials Data on In2Cl3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281501.
The Materials Project. Materials Data on In2Cl3 by Materials Project. United States. doi:10.17188/1281501.
The Materials Project. 2014. "Materials Data on In2Cl3 by Materials Project". United States. doi:10.17188/1281501. https://www.osti.gov/servlets/purl/1281501. Pub date:Fri May 09 00:00:00 EDT 2014
@article{osti_1281501,
title = {Materials Data on In2Cl3 by Materials Project},
author = {The Materials Project},
abstractNote = {InIn7Cl12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of eight indium molecules and one In7Cl12 framework. In the In7Cl12 framework, there are eight inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) In–Cl bond lengths. In the second In+1.50+ site, In+1.50+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.51–2.63 Å. In the third In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.21–3.37 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are two shorter (3.14 Å) and one longer (3.28 Å) In–Cl bond lengths. In the fifth In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.12–3.39 Å. In the sixth In+1.50+ site, In+1.50+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.09–3.36 Å. In the seventh In+1.50+ site, In+1.50+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.52–2.58 Å. In the eighth In+1.50+ site, In+1.50+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.54–2.59 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two In+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three In+1.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three In+1.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three In+1.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five In+1.50+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three In+1.50+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three In+1.50+ atoms.},
doi = {10.17188/1281501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}

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