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Title: Materials Data on Ba2Ge(Sb2S5)2 by Materials Project

Abstract

Ba2Ge(Sb2S5)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.57 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent SbS5 square pyramids. All Ge–S bond lengths are 2.24 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent GeS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.49–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ge4+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to twomore » equivalent Ba2+ and two Sb3+ atoms.« less

Publication Date:
Other Number(s):
mp-1197017
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; Ba2Ge(Sb2S5)2; Ba-Ge-S-Sb
OSTI Identifier:
1753993
DOI:
https://doi.org/10.17188/1753993

Citation Formats

The Materials Project. Materials Data on Ba2Ge(Sb2S5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753993.
The Materials Project. Materials Data on Ba2Ge(Sb2S5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753993
The Materials Project. 2020. "Materials Data on Ba2Ge(Sb2S5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753993. https://www.osti.gov/servlets/purl/1753993. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753993,
title = {Materials Data on Ba2Ge(Sb2S5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ge(Sb2S5)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.57 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent SbS5 square pyramids. All Ge–S bond lengths are 2.24 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent GeS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.49–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ge4+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two Sb3+ atoms.},
doi = {10.17188/1753993},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}