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Title: Materials Data on InAgSe2 by Materials Project

Abstract

AgInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 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 two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ag–Se bond distances ranging from 2.84–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ag–Se bond distances ranging from 2.84–3.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles rangemore » from 1–6°. There are a spread of In–Se bond distances ranging from 2.74–2.87 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of In–Se bond distances ranging from 2.74–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-686712
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; InAgSe2; Ag-In-Se
OSTI Identifier:
1284385
DOI:
10.17188/1284385

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on InAgSe2 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1284385.
Persson, Kristin, & Project, Materials. Materials Data on InAgSe2 by Materials Project. United States. doi:10.17188/1284385.
Persson, Kristin, and Project, Materials. 2013. "Materials Data on InAgSe2 by Materials Project". United States. doi:10.17188/1284385. https://www.osti.gov/servlets/purl/1284385. Pub date:Tue Nov 19 00:00:00 EST 2013
@article{osti_1284385,
title = {Materials Data on InAgSe2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AgInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 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 two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ag–Se bond distances ranging from 2.84–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ag–Se bond distances ranging from 2.84–3.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of In–Se bond distances ranging from 2.74–2.87 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of In–Se bond distances ranging from 2.74–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.},
doi = {10.17188/1284385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {11}
}

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