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Title: Materials Data on InGa2(AgSe2)3 by Materials Project

Abstract

InGa2(AgSe2)3 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four AgSe4 tetrahedra, and corners with six GaSe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. In the third Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Ag–Se bond lengths are 2.69 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four GaSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.67 Å)more » Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four GaSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. 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 two equivalent InSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaAg2 tetrahedra. In the third Se2- site, Se2- is bonded to two Ag1+ and two Ga3+ atoms to form corner-sharing SeGa2Ag2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1224265
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; InGa2(AgSe2)3; Ag-Ga-In-Se
OSTI Identifier:
1651684
DOI:
https://doi.org/10.17188/1651684

Citation Formats

The Materials Project. Materials Data on InGa2(AgSe2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651684.
The Materials Project. Materials Data on InGa2(AgSe2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1651684
The Materials Project. 2019. "Materials Data on InGa2(AgSe2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1651684. https://www.osti.gov/servlets/purl/1651684. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1651684,
title = {Materials Data on InGa2(AgSe2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {InGa2(AgSe2)3 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four AgSe4 tetrahedra, and corners with six GaSe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. In the third Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Ag–Se bond lengths are 2.69 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four GaSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.67 Å) Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four GaSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. 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 two equivalent InSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaAg2 tetrahedra. In the third Se2- site, Se2- is bonded to two Ag1+ and two Ga3+ atoms to form corner-sharing SeGa2Ag2 tetrahedra.},
doi = {10.17188/1651684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}