Materials Data on Sb2PS2O13 by Materials Project

Abstract

Sb2PS2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ 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 2.02–2.48 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 square pyramids that share a cornercorner with one PO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.44 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+, one S6+, and one O2- atom. The O–O bond length is 3.04 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.89–3.25 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+, one P4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ and two equivalent O2- atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sb5+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom.