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Title: Materials Data on In5AgSe8 by Materials Project

Abstract

AgIn5Se8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ag–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.72 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. Theremore » are a spread of In–Se bond distances ranging from 2.59–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.« less

Publication Date:
Other Number(s):
mp-1224092
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; In5AgSe8; Ag-In-Se
OSTI Identifier:
1707305
DOI:
https://doi.org/10.17188/1707305

Citation Formats

The Materials Project. Materials Data on In5AgSe8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707305.
The Materials Project. Materials Data on In5AgSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1707305
The Materials Project. 2019. "Materials Data on In5AgSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1707305. https://www.osti.gov/servlets/purl/1707305. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1707305,
title = {Materials Data on In5AgSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {AgIn5Se8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ag–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.72 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.},
doi = {10.17188/1707305},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}