Materials Data on Sb5(PO4)6 by Materials Project

Abstract

Sb5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sb+3.60+ sites. In the first Sb+3.60+ site, Sb+3.60+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.10–2.36 Å. In the second Sb+3.60+ site, Sb+3.60+ 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 1.96–2.02 Å. In the third Sb+3.60+ site, Sb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.71 Å. In the fourth Sb+3.60+ site, Sb+3.60+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.18 Å. In the fifth Sb+3.60+ site, Sb+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.67 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sb+3.60+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+3.60+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+3.60+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+3.60+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom.