Materials Data on Sb9PO25 by Materials Project

Abstract

Sb9PO25 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There is two shorter (1.98 Å) and four longer (1.99 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–34°. There are a spread of Sb–O bond distances ranging from 1.88–2.16 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Sb–O bond distances ranging from 1.89–2.09 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All P–O bond lengths are 1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom.