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Title: Materials Data on In2Si(AgSe3)2 by Materials Project

Abstract

Ag2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.56 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.77 Å. There are two 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 InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 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 InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.68 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging frommore » 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-640614
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; In2Si(AgSe3)2; Ag-In-Se-Si
OSTI Identifier:
1279955
DOI:
https://doi.org/10.17188/1279955

Citation Formats

The Materials Project. Materials Data on In2Si(AgSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279955.
The Materials Project. Materials Data on In2Si(AgSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1279955
The Materials Project. 2020. "Materials Data on In2Si(AgSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1279955. https://www.osti.gov/servlets/purl/1279955. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1279955,
title = {Materials Data on In2Si(AgSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.56 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.77 Å. There are two 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 InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 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 InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.68 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom.},
doi = {10.17188/1279955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}