Materials Data on CdP4 by Materials Project

Abstract

CdP4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six P+0.50- atoms to form CdP6 octahedra that share corners with four equivalent CdP6 octahedra and corners with fourteen PCdP3 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cd–P bond distances ranging from 2.67–2.99 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to one Cd2+ and three P+0.50- atoms to form PCdP3 tetrahedra that share corners with five equivalent CdP6 octahedra and corners with nine PCdP3 tetrahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are two shorter (2.20 Å) and one longer (2.28 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to two equivalent Cd2+ and two equivalent P+0.50- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CdP6 octahedra and corners with fourteen PCdP3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°.