Materials Data on CdNi(PO3)4 by Materials Project

Abstract

NiCd(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.38 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 NiO6 octahedra, corners with two equivalent CdO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom.