Materials Data on SbP2O7 by Materials Project

Abstract

SbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.04–2.34 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sb5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom.