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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sn(SO2)2 by Materials Project

Sn(SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Sn(SO2)2 clusters. Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.28–2.33 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.53 Å. In the second S2+ site, S2+ is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSO4 by Materials Project

SnSO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SnSO4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) Sn–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSO4 by Materials Project

SnSO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnSO4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.33 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSO4 by Materials Project

SnSO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two SnSO4 ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.25 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSO4 by Materials Project

SnSO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SnSO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.73 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.32 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(SO4)2 by Materials Project

Sn(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.43–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of S–O bond distances ranging from 1.42–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2(SO4)3 by Materials Project

Sn2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.26 Å) Sn–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2(SO4)3 by Materials Project

Sn2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.40–2.60 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2(SO4)3 by Materials Project

Sn2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.41–2.57 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–56°. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom.

36 MATERIALS SCIENCE↗