Materials Data on Sn2P2O7 by Materials Project

Abstract

Sn2P2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.39–2.59 Å. In the second Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.32–2.72 Å. In the third Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.43–2.54 Å. In the fourth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.38–2.53 Å. In the fifth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.35–2.64 Å. In the sixth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.41–2.57 Å. In the seventh Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.36–2.60 Å. In the eighth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.33–2.73 Å. In the ninth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.43–2.52 Å. In the tenth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.42–2.56 Å. In the eleventh Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.33–2.65 Å. In the twelfth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.41–2.56 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.64 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, corners with four SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with three SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with three SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There is three shorter (1.54 Å) and one longer (1.63 Å) P–O bond length. There are forty-two 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 distorted single-bond 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 bent 150 degrees geometry to two P5+ atoms. 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 two Sn2+ and one P5+ atom. 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 Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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 distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fortieth O2- site, O2- is