Materials Data on SbPO5 by Materials Project

Abstract

SbOPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.94–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom.