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Title: Materials Data on In2Ag3SbSe6 by Materials Project

Abstract

Ag3In2SbSe6 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent SbSe6 octahedra, edges with three equivalent InSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.85 Å) and three longer (2.86 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–Se bond lengths are 2.91 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six AgSe6 octahedra, edges with six AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.82 Å) and three longer (2.84 Å) In–Se bond lengths. Sb3+ ismore » bonded to six equivalent Se2- atoms to form SbSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Se bond lengths are 2.89 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-1224057
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; In2Ag3SbSe6; Ag-In-Sb-Se
OSTI Identifier:
1729245
DOI:
https://doi.org/10.17188/1729245

Citation Formats

The Materials Project. Materials Data on In2Ag3SbSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729245.
The Materials Project. Materials Data on In2Ag3SbSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1729245
The Materials Project. 2020. "Materials Data on In2Ag3SbSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1729245. https://www.osti.gov/servlets/purl/1729245. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729245,
title = {Materials Data on In2Ag3SbSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag3In2SbSe6 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent SbSe6 octahedra, edges with three equivalent InSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.85 Å) and three longer (2.86 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–Se bond lengths are 2.91 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six AgSe6 octahedra, edges with six AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.82 Å) and three longer (2.84 Å) In–Se bond lengths. Sb3+ is bonded to six equivalent Se2- atoms to form SbSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Se bond lengths are 2.89 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1729245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}