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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sn4P2O9 by Materials Project

Sn4P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.14–2.18 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 2.11–2.26 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 2.14–2.56 Å. In the fourth 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 2.13–2.25 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 1.54–1.59 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4P2O9 by Materials Project

Sn4P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with four PO4 tetrahedra, edges with two equivalent SnO5 square pyramids, and an edgeedge with one SnO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.19–2.65 Å. In the second Sn2+ site, Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four equivalent SnO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.10–2.55 Å. In the third Sn2+ site, Sn2+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with four PO4 tetrahedra, corners with two equivalent SnO4 trigonal pyramids, an edgeedge with one SnO5 square pyramid, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.29–2.57 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 four equivalent SnO5 square pyramids, corners with three equivalent SnO5 trigonal bipyramids, and a cornercorner with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO5 square pyramids, a cornercorner with one SnO5 trigonal bipyramid, and corners with two equivalent SnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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 3-coordinate geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4P2O9 by Materials Project

Sn4P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first 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 2.25–2.54 Å. In the second 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 2.19–2.58 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 2.19–2.72 Å. In the fourth 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 2.22–2.75 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 1.52–1.59 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 1.55–1.57 Å. There are nine 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 2-coordinate geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate 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 single-bond geometry to two Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4P2O9 by Materials Project

Sn4P2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.15–2.60 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.34 Å. In the third 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 2.20–2.57 Å. In the fourth 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 2.15–2.21 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 1.53–1.58 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 1.54–1.58 Å. There are nine 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 distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. 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 1-coordinate geometry to two Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms.

36 MATERIALS SCIENCE↗