Materials Data on BaP2PdO7 by Materials Project

Abstract

BaPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–58°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Pd2+, and one P5+ atom.