DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TlIn2GaSe4 by Materials Project

Abstract

TlIn2GaSe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.44 Å) and four longer (3.55 Å) Tl–Se bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share edges with two equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In2+ site, In2+ is bonded in a 10-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, two In2+, and one Ga3+ atom.

Publication Date:
Other Number(s):
mp-1216619
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; TlIn2GaSe4; Ga-In-Se-Tl
OSTI Identifier:
1726962
DOI:
https://doi.org/10.17188/1726962

Citation Formats

The Materials Project. Materials Data on TlIn2GaSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726962.
The Materials Project. Materials Data on TlIn2GaSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1726962
The Materials Project. 2020. "Materials Data on TlIn2GaSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1726962. https://www.osti.gov/servlets/purl/1726962. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1726962,
title = {Materials Data on TlIn2GaSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {TlIn2GaSe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.44 Å) and four longer (3.55 Å) Tl–Se bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share edges with two equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In2+ site, In2+ is bonded in a 10-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, two In2+, and one Ga3+ atom.},
doi = {10.17188/1726962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}