Title: Materials Data on Ge7H18O23 by Materials Project

Abstract

Ge7(H4O9)2(H2O)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of five water molecules and one Ge7(H4O9)2 framework. In the Ge7(H4O9)2 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 four GeO4 tetrahedra and edges with two GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.80–2.17 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 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 two GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.83–2.14 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO4 tetrahedra and edges with two GeO6 octahedra. There are a spread of Ge–O bond distances rangingmore » from 1.85–2.07 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ge–O bond distances ranging from 1.75–1.85 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.34 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.48 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ge4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ge4+ and one H1+ atom. 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 bent 120 degrees geometry to two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. 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 distorted trigonal non-coplanar geometry to two Ge4+ and one H1+ atom. 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 1-coordinate geometry to two Ge4+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1181562

DOE Contract Number:  

AC02-05CH11231; EDCBEE

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)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ge7H18O23; Ge-H-O

OSTI Identifier:

1689319

DOI:

https://doi.org/10.17188/1689319