Materials Data on TaPO5 by Materials Project

Abstract

TaOPO4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.83–2.22 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.