Materials Data on Sn6P7O24 by Materials Project

Abstract

Sn6P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sn+2.17+ sites. In the first Sn+2.17+ site, Sn+2.17+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the second Sn+2.17+ site, Sn+2.17+ is bonded to six O2- atoms to form distorted SnO6 octahedra 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 2.34–2.51 Å. In the third Sn+2.17+ site, Sn+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.31–2.63 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 four SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 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 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 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.17+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.17+ 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 Sn+2.17+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Sn+2.17+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.17+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.17+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom.