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Title: Materials Data on K3GeH3S3O2 by Materials Project

Abstract

K3GeH3S3O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.26–3.85 Å. There are one shorter (3.10 Å) and one longer (3.11 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.99 Å. There are a spread of K–S bond distances ranging from 3.22–3.84 Å. There are one shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+, four S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.15–3.38 Å. There are one shorter (2.85 Å) and one longer (2.96 Å) K–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Ge–S bond lengths are 2.21more » Å. The Ge–O bond length is 1.86 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-24340
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; K3GeH3S3O2; Ge-H-K-O-S
OSTI Identifier:
1200042
DOI:
https://doi.org/10.17188/1200042

Citation Formats

The Materials Project. Materials Data on K3GeH3S3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200042.
The Materials Project. Materials Data on K3GeH3S3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1200042
The Materials Project. 2020. "Materials Data on K3GeH3S3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1200042. https://www.osti.gov/servlets/purl/1200042. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1200042,
title = {Materials Data on K3GeH3S3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3GeH3S3O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.26–3.85 Å. There are one shorter (3.10 Å) and one longer (3.11 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.99 Å. There are a spread of K–S bond distances ranging from 3.22–3.84 Å. There are one shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+, four S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.15–3.38 Å. There are one shorter (2.85 Å) and one longer (2.96 Å) K–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Ge–S bond lengths are 2.21 Å. The Ge–O bond length is 1.86 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one H1+ atom.},
doi = {10.17188/1200042},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}