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Materials Data on Sn2Ge2O7 by Materials Project

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.

36 MATERIALS SCIENCE↗

Materials Data on SnGeO3 by Materials Project

SnGeO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.51 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.21–2.33 Å. In the third Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.45 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on SnGeO3 by Materials Project

SnGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn2+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent SnO12 cuboctahedra, faces with six equivalent SnO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Sn–O bond lengths are 2.73 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.93 Å. O2- is bonded in a linear geometry to four equivalent Sn2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on SnGeO3 by Materials Project

SnGeO3 is Hydrophilite-derived structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three SnGeO3 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Sn–O bond lengths. Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ge–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗