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Title: Materials Data on CdInGaS4 by Materials Project

Abstract

CdInGaS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two CdInGaS4 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent CdS6 octahedra. All Cd–S bond lengths are 2.68 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.40 Å) and three longer (2.53 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.21 Å) and three longer (2.44 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded to three equivalent Cd2+ and one In3+ atom tomore » form a mixture of distorted corner and edge-sharing SCd3In trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Cd2+ and one Ga3+ atom to form distorted SCd3Ga trigonal pyramids that share corners with nine SCd3Ga trigonal pyramids and edges with three equivalent SCd3In trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-630773
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; CdInGaS4; Cd-Ga-In-S
OSTI Identifier:
1278997
DOI:
10.17188/1278997

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CdInGaS4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1278997.
Persson, Kristin, & Project, Materials. Materials Data on CdInGaS4 by Materials Project. United States. doi:10.17188/1278997.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CdInGaS4 by Materials Project". United States. doi:10.17188/1278997. https://www.osti.gov/servlets/purl/1278997. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1278997,
title = {Materials Data on CdInGaS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CdInGaS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two CdInGaS4 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent CdS6 octahedra. All Cd–S bond lengths are 2.68 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.40 Å) and three longer (2.53 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.21 Å) and three longer (2.44 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded to three equivalent Cd2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SCd3In trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Cd2+ and one Ga3+ atom to form distorted SCd3Ga trigonal pyramids that share corners with nine SCd3Ga trigonal pyramids and edges with three equivalent SCd3In trigonal pyramids.},
doi = {10.17188/1278997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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