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Title: Materials Data on InGa4Sb5 by Materials Project

Abstract

InGa4Sb5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six GaSb4 tetrahedra. There are three shorter (2.80 Å) and one longer (2.84 Å) In–Sb bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.72 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ga–Sb bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.74 Å) Ga–Sb bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are onemore » shorter (2.67 Å) and three longer (2.73 Å) Ga–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the third Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the fourth Sb3- site, Sb3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing SbIn3Ga tetrahedra. In the fifth Sb3- site, Sb3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing SbInGa3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1223963
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; InGa4Sb5; Ga-In-Sb
OSTI Identifier:
1758307
DOI:
https://doi.org/10.17188/1758307

Citation Formats

The Materials Project. Materials Data on InGa4Sb5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758307.
The Materials Project. Materials Data on InGa4Sb5 by Materials Project. United States. doi:https://doi.org/10.17188/1758307
The Materials Project. 2020. "Materials Data on InGa4Sb5 by Materials Project". United States. doi:https://doi.org/10.17188/1758307. https://www.osti.gov/servlets/purl/1758307. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758307,
title = {Materials Data on InGa4Sb5 by Materials Project},
author = {The Materials Project},
abstractNote = {InGa4Sb5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six GaSb4 tetrahedra. There are three shorter (2.80 Å) and one longer (2.84 Å) In–Sb bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.72 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ga–Sb bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.74 Å) Ga–Sb bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are one shorter (2.67 Å) and three longer (2.73 Å) Ga–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the third Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the fourth Sb3- site, Sb3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing SbIn3Ga tetrahedra. In the fifth Sb3- site, Sb3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing SbInGa3 tetrahedra.},
doi = {10.17188/1758307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}