Materials Data on TaBi(P2O7)2 by Materials Project

Abstract

TaBi(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.