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Title: Materials Data on Ca(InS2)2 by Materials Project

Abstract

CaIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent InS6 octahedra. There are four shorter (2.77 Å) and two longer (2.79 Å) Ca–S bond lengths. 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 six equivalent CaS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.49 Å) and two longer (2.57 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CaS6 octahedra. There are two shorter (2.65 Å) and four longer (2.71 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three In3+ atoms. In themore » second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two In3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227503
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(InS2)2; Ca-In-S
OSTI Identifier:
1679885
DOI:
https://doi.org/10.17188/1679885

Citation Formats

The Materials Project. Materials Data on Ca(InS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679885.
The Materials Project. Materials Data on Ca(InS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679885
The Materials Project. 2020. "Materials Data on Ca(InS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679885. https://www.osti.gov/servlets/purl/1679885. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1679885,
title = {Materials Data on Ca(InS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent InS6 octahedra. There are four shorter (2.77 Å) and two longer (2.79 Å) Ca–S bond lengths. 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 six equivalent CaS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.49 Å) and two longer (2.57 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CaS6 octahedra. There are two shorter (2.65 Å) and four longer (2.71 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two In3+ atoms.},
doi = {10.17188/1679885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}