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Title: Materials Data on Ba4SiGeS8 by Materials Project

Abstract

Ba4GeSiS8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.56 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.55 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ andmore » one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. 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 Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1228229
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; Ba4SiGeS8; Ba-Ge-S-Si
OSTI Identifier:
1759275
DOI:
https://doi.org/10.17188/1759275

Citation Formats

The Materials Project. Materials Data on Ba4SiGeS8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759275.
The Materials Project. Materials Data on Ba4SiGeS8 by Materials Project. United States. doi:https://doi.org/10.17188/1759275
The Materials Project. 2020. "Materials Data on Ba4SiGeS8 by Materials Project". United States. doi:https://doi.org/10.17188/1759275. https://www.osti.gov/servlets/purl/1759275. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759275,
title = {Materials Data on Ba4SiGeS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4GeSiS8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.56 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.55 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. 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 Si4+ atom.},
doi = {10.17188/1759275},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}