Materials Data on KCd(PO3)3 by Materials Project

Abstract

KCd(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent CdO6 octahedra. All K–O bond lengths are 2.85 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Cd–O bond lengths are 2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent CdO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.