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Title: Materials Data on In2Cu2SiS6 by Materials Project

Abstract

Cu2In2SiS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.52–2.59 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, andmore » corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.51–2.57 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-558055
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; In2Cu2SiS6; Cu-In-S-Si
OSTI Identifier:
1270135
DOI:
10.17188/1270135

Citation Formats

The Materials Project. Materials Data on In2Cu2SiS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270135.
The Materials Project. Materials Data on In2Cu2SiS6 by Materials Project. United States. doi:10.17188/1270135.
The Materials Project. 2020. "Materials Data on In2Cu2SiS6 by Materials Project". United States. doi:10.17188/1270135. https://www.osti.gov/servlets/purl/1270135. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270135,
title = {Materials Data on In2Cu2SiS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2In2SiS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.52–2.59 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.51–2.57 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom.},
doi = {10.17188/1270135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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