Materials Data on Ta(PO4)2 by Materials Project

Abstract

Ta(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–25°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the fourth O site, O is bonded in a linear geometry to one Ta and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a linear geometry to one Ta and one P atom.