Materials Data on CaP2PdO7 by Materials Project
CaPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 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 corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ 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 bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Pd2+, and one P5+ atom.