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Title: Materials Data on Ca3GeH12S2O17 by Materials Project

Abstract

Ca3GeH12S2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. Ge4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ge–O bond lengths are 1.93 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distortedmore » single-bond geometry to two equivalent Ca2+, one Ge4+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1197405
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; Ca3GeH12S2O17; Ca-Ge-H-O-S
OSTI Identifier:
1724800
DOI:
https://doi.org/10.17188/1724800

Citation Formats

The Materials Project. Materials Data on Ca3GeH12S2O17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724800.
The Materials Project. Materials Data on Ca3GeH12S2O17 by Materials Project. United States. doi:https://doi.org/10.17188/1724800
The Materials Project. 2019. "Materials Data on Ca3GeH12S2O17 by Materials Project". United States. doi:https://doi.org/10.17188/1724800. https://www.osti.gov/servlets/purl/1724800. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724800,
title = {Materials Data on Ca3GeH12S2O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3GeH12S2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. Ge4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ge–O bond lengths are 1.93 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Ge4+, and one H1+ atom.},
doi = {10.17188/1724800},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}