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Title: Materials Data on Ba2GaSbTe5 by Materials Project

Abstract

Ba2GaSbTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.64–3.79 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent SbTe6 octahedra and an edgeedge with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ga–Te bond distances ranging from 2.60–2.69 Å. Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three equivalent GaTe4 tetrahedra, edges with two equivalent SbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Sb–Te bond distances ranging from 2.86–3.51 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third Te2- site, Te2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing TeBa4Sb square pyramids. In themore » fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-1200935
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; Ba2GaSbTe5; Ba-Ga-Sb-Te
OSTI Identifier:
1687316
DOI:
https://doi.org/10.17188/1687316

Citation Formats

The Materials Project. Materials Data on Ba2GaSbTe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687316.
The Materials Project. Materials Data on Ba2GaSbTe5 by Materials Project. United States. doi:https://doi.org/10.17188/1687316
The Materials Project. 2020. "Materials Data on Ba2GaSbTe5 by Materials Project". United States. doi:https://doi.org/10.17188/1687316. https://www.osti.gov/servlets/purl/1687316. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1687316,
title = {Materials Data on Ba2GaSbTe5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2GaSbTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.64–3.79 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent SbTe6 octahedra and an edgeedge with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ga–Te bond distances ranging from 2.60–2.69 Å. Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three equivalent GaTe4 tetrahedra, edges with two equivalent SbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Sb–Te bond distances ranging from 2.86–3.51 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third Te2- site, Te2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing TeBa4Sb square pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Sb3+ atom.},
doi = {10.17188/1687316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}