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Title: Materials Data on In10SnS14 by Materials Project

Abstract

In10SnS14 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of In–S bond distances ranging from 2.56–2.88 Å. In the second In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.59–2.76 Å. In the third In+2.60+ site, In+2.60+ is bonded to five S2- atoms to form distorted InS5 square pyramids that share corners with two equivalent InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent InS5 square pyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of In–S bond distances ranging from 2.50–3.22 Å. In the fourth In+2.60+ site, In+2.60+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.62 Å) In–S bond lengths. In the fifth In+2.60+ site, In+2.60+ is bonded to six S2-more » atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of In–S bond distances ranging from 2.48–2.82 Å. In the sixth In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.53–2.91 Å. In the seventh In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS5 square pyramids, edges with four InS6 octahedra, and an edgeedge with one InS5 square pyramid. There are a spread of In–S bond distances ranging from 2.56–2.78 Å. In the eighth In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form InS6 octahedra that share edges with four InS6 octahedra and edges with two equivalent InS5 square pyramids. There are a spread of In–S bond distances ranging from 2.60–2.69 Å. In the ninth In+2.60+ site, In+2.60+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.58 Å) In–S bond lengths. In the tenth In+2.60+ site, In+2.60+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.55 Å) and one longer (2.67 Å) In–S bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.85 Å) and two longer (2.96 Å) Sn–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.60+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.60+ atoms. In the third S2- site, S2- is bonded to five In+2.60+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn3Sn2 trigonal bipyramids and edges with four SIn5 square pyramids. In the fourth S2- site, S2- is bonded to five In+2.60+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn3Sn2 trigonal bipyramids, edges with four SIn5 square pyramids, and an edgeedge with one SIn3Sn2 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.60+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.60+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.60+ atoms. In the eighth S2- site, S2- is bonded to three In+2.60+ and two equivalent Sn2+ atoms to form distorted SIn3Sn2 trigonal bipyramids that share corners with six SIn5 square pyramids, edges with two SIn5 square pyramids, and edges with two equivalent SIn3Sn2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.60+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.60+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.60+ atoms. In the twelfth S2- site, S2- is bonded to three In+2.60+ and two equivalent Sn2+ atoms to form a mixture of distorted corner and edge-sharing SIn3Sn2 square pyramids. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.60+ atoms. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+2.60+ atoms.« less

Publication Date:
Other Number(s):
mp-1224567
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; In10SnS14; In-S-Sn
OSTI Identifier:
1676942
DOI:
https://doi.org/10.17188/1676942

Citation Formats

The Materials Project. Materials Data on In10SnS14 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676942.
The Materials Project. Materials Data on In10SnS14 by Materials Project. United States. doi:https://doi.org/10.17188/1676942
The Materials Project. 2019. "Materials Data on In10SnS14 by Materials Project". United States. doi:https://doi.org/10.17188/1676942. https://www.osti.gov/servlets/purl/1676942. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1676942,
title = {Materials Data on In10SnS14 by Materials Project},
author = {The Materials Project},
abstractNote = {In10SnS14 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of In–S bond distances ranging from 2.56–2.88 Å. In the second In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.59–2.76 Å. In the third In+2.60+ site, In+2.60+ is bonded to five S2- atoms to form distorted InS5 square pyramids that share corners with two equivalent InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent InS5 square pyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of In–S bond distances ranging from 2.50–3.22 Å. In the fourth In+2.60+ site, In+2.60+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.62 Å) In–S bond lengths. In the fifth In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of In–S bond distances ranging from 2.48–2.82 Å. In the sixth In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.53–2.91 Å. In the seventh In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS5 square pyramids, edges with four InS6 octahedra, and an edgeedge with one InS5 square pyramid. There are a spread of In–S bond distances ranging from 2.56–2.78 Å. In the eighth In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form InS6 octahedra that share edges with four InS6 octahedra and edges with two equivalent InS5 square pyramids. There are a spread of In–S bond distances ranging from 2.60–2.69 Å. In the ninth In+2.60+ site, In+2.60+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.58 Å) In–S bond lengths. In the tenth In+2.60+ site, In+2.60+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.55 Å) and one longer (2.67 Å) In–S bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.85 Å) and two longer (2.96 Å) Sn–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.60+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.60+ atoms. In the third S2- site, S2- is bonded to five In+2.60+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn3Sn2 trigonal bipyramids and edges with four SIn5 square pyramids. In the fourth S2- site, S2- is bonded to five In+2.60+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn3Sn2 trigonal bipyramids, edges with four SIn5 square pyramids, and an edgeedge with one SIn3Sn2 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.60+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.60+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.60+ atoms. In the eighth S2- site, S2- is bonded to three In+2.60+ and two equivalent Sn2+ atoms to form distorted SIn3Sn2 trigonal bipyramids that share corners with six SIn5 square pyramids, edges with two SIn5 square pyramids, and edges with two equivalent SIn3Sn2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.60+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.60+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.60+ atoms. In the twelfth S2- site, S2- is bonded to three In+2.60+ and two equivalent Sn2+ atoms to form a mixture of distorted corner and edge-sharing SIn3Sn2 square pyramids. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.60+ atoms. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+2.60+ atoms.},
doi = {10.17188/1676942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}