Materials Data on Ge7H18O23 by Materials Project

Abstract

Ge7(H3O5)4(H2O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of three water molecules and one Ge7(H3O5)4 framework. In the Ge7(H3O5)4 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 1.84–2.04 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 1.87–2.02 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 1.83–2.14 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 1.83–2.16 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 49–58°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 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 55–59°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. 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 1.74–1.83 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 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 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.51 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.66 Å) H–O bond length. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.28 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are twenty 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 3-coordinate 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 4-coordinate geometry to three Ge4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar 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 3-coordinate geometry to two Ge4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees 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 distorted trigonal non-coplanar geometry to two Ge4+ and one H1+ atom. 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 trigonal non-coplanar geometry to two Ge4+ and one H1+ atom. 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 trigonal non-coplanar geometry to two Ge4+ and one H1+ atom. 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 3-coordinate geometry to four H1+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.