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Title: Materials Data on Ba4SnGe2(S4Br)2 by Materials Project

Abstract

Ba4Ge2SnS8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.53 Å. There are one shorter (3.33 Å) and one longer (3.50 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.55 Å. There are one shorter (3.35 Å) and one longer (3.45 Å) Ba–Br bond lengths. Sn2+ is bonded to five S2- and one Br1- atom to form distorted SnS5Br octahedra that share corners with three equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.67–3.16 Å. The Sn–Br bond length is 3.12 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share an edgeedge with one SnS5Br octahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.24more » Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent SnS5Br octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ge–S bond distances ranging from 2.20–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded to four equivalent Ba2+, one Sn2+, and one Ge4+ atom to form distorted corner-sharing SBa4SnGe octahedra. The corner-sharing octahedral tilt angles are 30°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-1228355
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; Ba4SnGe2(S4Br)2; Ba-Br-Ge-S-Sn
OSTI Identifier:
1725145
DOI:
https://doi.org/10.17188/1725145

Citation Formats

The Materials Project. Materials Data on Ba4SnGe2(S4Br)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725145.
The Materials Project. Materials Data on Ba4SnGe2(S4Br)2 by Materials Project. United States. doi:https://doi.org/10.17188/1725145
The Materials Project. 2020. "Materials Data on Ba4SnGe2(S4Br)2 by Materials Project". United States. doi:https://doi.org/10.17188/1725145. https://www.osti.gov/servlets/purl/1725145. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1725145,
title = {Materials Data on Ba4SnGe2(S4Br)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Ge2SnS8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.53 Å. There are one shorter (3.33 Å) and one longer (3.50 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.55 Å. There are one shorter (3.35 Å) and one longer (3.45 Å) Ba–Br bond lengths. Sn2+ is bonded to five S2- and one Br1- atom to form distorted SnS5Br octahedra that share corners with three equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.67–3.16 Å. The Sn–Br bond length is 3.12 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share an edgeedge with one SnS5Br octahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent SnS5Br octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ge–S bond distances ranging from 2.20–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded to four equivalent Ba2+, one Sn2+, and one Ge4+ atom to form distorted corner-sharing SBa4SnGe octahedra. The corner-sharing octahedral tilt angles are 30°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms.},
doi = {10.17188/1725145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}