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Title: Materials Data on Ag6Ge(S2Br)2 by Materials Project

Abstract

Ag6GeS4Br2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.53 Å. There are a spread of Ag–Br bond distances ranging from 2.68–3.62 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Br1- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.00 Å. There are one shorter (2.76 Å) and one longer (3.37 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.47 Å) and one longer (2.60 Å) Ag–S bond lengths. There are one shorter (2.81 Å) and one longer (3.22 Å) Ag–Br bond lengths. In the fourth Ag1+ site, Ag1+ is bonded to four S2- and two equivalent Br1- atoms to form distorted AgS4Br2 octahedra that share edges with two equivalent AgS4Br2 octahedra and edges with two equivalent GeS4 tetrahedra. There are two shorter (2.57 Å) and two longer (3.23 Å) Ag–S bondmore » lengths. Both Ag–Br bond lengths are 3.09 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share edges with two equivalent AgS4Br2 octahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ag1+ and one Ge4+ atom. In the third S2- site, S2- is bonded to four Ag1+ and one Ge4+ atom to form distorted corner-sharing SAg4Ge square pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to six Ag1+ atoms.« less

Publication Date:
Other Number(s):
mp-1214970
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; Ag6Ge(S2Br)2; Ag-Br-Ge-S
OSTI Identifier:
1685782
DOI:
https://doi.org/10.17188/1685782

Citation Formats

The Materials Project. Materials Data on Ag6Ge(S2Br)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685782.
The Materials Project. Materials Data on Ag6Ge(S2Br)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685782
The Materials Project. 2020. "Materials Data on Ag6Ge(S2Br)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685782. https://www.osti.gov/servlets/purl/1685782. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685782,
title = {Materials Data on Ag6Ge(S2Br)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag6GeS4Br2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.53 Å. There are a spread of Ag–Br bond distances ranging from 2.68–3.62 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Br1- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.00 Å. There are one shorter (2.76 Å) and one longer (3.37 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.47 Å) and one longer (2.60 Å) Ag–S bond lengths. There are one shorter (2.81 Å) and one longer (3.22 Å) Ag–Br bond lengths. In the fourth Ag1+ site, Ag1+ is bonded to four S2- and two equivalent Br1- atoms to form distorted AgS4Br2 octahedra that share edges with two equivalent AgS4Br2 octahedra and edges with two equivalent GeS4 tetrahedra. There are two shorter (2.57 Å) and two longer (3.23 Å) Ag–S bond lengths. Both Ag–Br bond lengths are 3.09 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share edges with two equivalent AgS4Br2 octahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ag1+ and one Ge4+ atom. In the third S2- site, S2- is bonded to four Ag1+ and one Ge4+ atom to form distorted corner-sharing SAg4Ge square pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to six Ag1+ atoms.},
doi = {10.17188/1685782},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}