Materials Data on In2Cl3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1281501
- Report Number(s):
- mp-667324
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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