skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on In6S7 by Materials Project

Abstract

In6S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.65 Å) In–S bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) In–S bond lengths. In the third In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.59–2.83 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.56–2.82 Å. In the fifth In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. In the sixth In+2.33+ site, In+2.33+ is bonded in a 6-coordinatemore » geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 3.09–3.34 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SIn5 square pyramids. In the second S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SIn5 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.33+ atoms. In the seventh S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of edge and corner-sharing SIn5 square pyramids.« less

Publication Date:
Other Number(s):
mp-555853
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; In6S7; In-S
OSTI Identifier:
1269027
DOI:
10.17188/1269027

Citation Formats

The Materials Project. Materials Data on In6S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269027.
The Materials Project. Materials Data on In6S7 by Materials Project. United States. doi:10.17188/1269027.
The Materials Project. 2020. "Materials Data on In6S7 by Materials Project". United States. doi:10.17188/1269027. https://www.osti.gov/servlets/purl/1269027. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269027,
title = {Materials Data on In6S7 by Materials Project},
author = {The Materials Project},
abstractNote = {In6S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.65 Å) In–S bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) In–S bond lengths. In the third In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.59–2.83 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.56–2.82 Å. In the fifth In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. In the sixth In+2.33+ site, In+2.33+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 3.09–3.34 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SIn5 square pyramids. In the second S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SIn5 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.33+ atoms. In the seventh S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of edge and corner-sharing SIn5 square pyramids.},
doi = {10.17188/1269027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: