DOI: 10.17188/1758580
title: Materials Data on Li2Ge(S2O7)3 by Materials Project

description: Li2Ge(S2O7)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.44 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.93 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.95 Å) Ge–O bond length. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two equivalent LiO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two equivalent LiO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two equivalent LiO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two equivalent LiO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two equivalent LiO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–52°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two equivalent LiO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom.