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Title: Materials Data on Ge7H18O23 by Materials Project

Abstract

Ge7H4O17(H5O2)2(H2O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two molecular hydrogen;dihydrate molecules, two water molecules, and one Ge7H4O17 framework. In the Ge7H4O17 framework, there are seven inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.07 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.84–2.00 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.03 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.84–2.10 Å.more » In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ge–O bond distances ranging from 1.73–1.86 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ge4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ge4+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627418
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; Ge7H18O23; Ge-H-O
OSTI Identifier:
1278883
DOI:
10.17188/1278883

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ge7H18O23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278883.
Persson, Kristin, & Project, Materials. Materials Data on Ge7H18O23 by Materials Project. United States. doi:10.17188/1278883.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ge7H18O23 by Materials Project". United States. doi:10.17188/1278883. https://www.osti.gov/servlets/purl/1278883. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278883,
title = {Materials Data on Ge7H18O23 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ge7H4O17(H5O2)2(H2O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two molecular hydrogen;dihydrate molecules, two water molecules, and one Ge7H4O17 framework. In the Ge7H4O17 framework, there are seven inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.07 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.84–2.00 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.03 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.84–2.10 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ge–O bond distances ranging from 1.73–1.86 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ge4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ge4+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.},
doi = {10.17188/1278883},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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