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DOE OSTI2020

Materials Data on SnP2O7 by Materials Project

SnP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.52 Å) and one longer (1.59 Å) P–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 Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(PO3)4 by Materials Project

Sn(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4(PO4)3 by Materials Project

Sn4(PO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Sn+2.25+ sites. In the first Sn+2.25+ site, Sn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.54 Å. In the second Sn+2.25+ site, Sn+2.25+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.12 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2P2O7 by Materials Project

Sn2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.23 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn5(PO5)2 by Materials Project

Sn5(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sn2+ sites. In the first 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 2.11–2.20 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.29 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.56 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.28 Å) Sn–O bond lengths. In the fifth 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 2.13–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3(P2O7)2 by Materials Project

Sn3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sn3(P2O7)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.25 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn8P2O13 by Materials Project

Sn8P2O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.66 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.72 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.76 Å. In the fifth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.26 Å) Sn–O bond lengths. In the sixth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. In the third O2- site, O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Sn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnP4O11 by Materials Project

SnP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.37–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–40°. There is two shorter (1.49 Å) and two longer (1.66 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(PO3)2 by Materials Project

SnOP2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sn–O bond distances ranging from 2.38–2.77 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sn–O bond distances ranging from 2.40–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn5P6O25 by Materials Project

Sn5P6O25 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.97 Å) Sn–O bond length. In the third Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2P2O7 by Materials Project

Sn2P2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and an edgeedge with one SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.44–2.66 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.39–2.84 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.63 Å. In the fourth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one SnO6 pentagonal pyramid. There are a spread of Sn–O bond distances ranging from 2.44–2.70 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SnO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SnO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnP2O9 by Materials Project

SnP2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Sn–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 2.09 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPO3 by Materials Project

SnPO3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two SnPO3 sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P4+ atom.

36 MATERIALS SCIENCE↗