Materials Data on Sn2Ge2O7 by Materials Project

Abstract

Sn2Ge2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.29–2.50 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.20 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with seven GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.23 Å. In the fourth Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.29–2.77 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.92 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.75–1.85 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Sn3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sn3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sn3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.