Materials Data on TePO5 by Materials Project

Abstract

PTeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Te–O bond distances ranging from 1.97–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te6+ atom.