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Title: Materials Data on Ba7Ga5AgSe15 by Materials Project

Abstract

Ba7AgGa5Se15 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.94 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 trigonal pyramids that share corners with four GaSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.96 Å) Ag–Se bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are one shorter (2.36 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms tomore » form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are a spread of Ga–Se bond distances ranging from 2.39–2.45 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.44 Å) and one longer (2.46 Å) Ga–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Ba2+, one Ag1+, and one Ga3+ atom to form corner-sharing SeBa3GaAg trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form corner-sharing SeBa4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded to six Ba2+ atoms to form corner-sharing SeBa6 octahedra. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198460
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba7Ga5AgSe15; Ag-Ba-Ga-Se
OSTI Identifier:
1738187
DOI:
https://doi.org/10.17188/1738187

Citation Formats

The Materials Project. Materials Data on Ba7Ga5AgSe15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738187.
The Materials Project. Materials Data on Ba7Ga5AgSe15 by Materials Project. United States. doi:https://doi.org/10.17188/1738187
The Materials Project. 2020. "Materials Data on Ba7Ga5AgSe15 by Materials Project". United States. doi:https://doi.org/10.17188/1738187. https://www.osti.gov/servlets/purl/1738187. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738187,
title = {Materials Data on Ba7Ga5AgSe15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba7AgGa5Se15 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.94 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 trigonal pyramids that share corners with four GaSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.96 Å) Ag–Se bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are one shorter (2.36 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are a spread of Ga–Se bond distances ranging from 2.39–2.45 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.44 Å) and one longer (2.46 Å) Ga–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Ba2+, one Ag1+, and one Ga3+ atom to form corner-sharing SeBa3GaAg trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form corner-sharing SeBa4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded to six Ba2+ atoms to form corner-sharing SeBa6 octahedra. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Ga3+ atom.},
doi = {10.17188/1738187},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}