Materials Data on Sb2P5O16 by Materials Project

Abstract

Sb2P5O16 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.18 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.16–2.50 Å. There are five inequivalent P+4.80+ sites. In the first P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the fifth P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P+4.80+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P+4.80+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+ and one P+4.80+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+ and one P+4.80+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P+4.80+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P+4.80+ atom.