Materials Data on NiP8W by Materials Project

Abstract

WNiP8 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. W6+ is bonded in a body-centered cubic geometry to eight P1- atoms. There are two shorter (2.51 Å) and six longer (2.54 Å) W–P bond lengths. Ni2+ is bonded to six equivalent P1- atoms to form NiP6 octahedra that share corners with six equivalent PP3W tetrahedra. All Ni–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to one W6+ and three equivalent P1- atoms to form distorted PP3W tetrahedra that share corners with three equivalent NiP6 octahedra and a cornercorner with one PP3W tetrahedra. The corner-sharing octahedral tilt angles are 75°. All P–P bond lengths are 2.25 Å. In the second P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Ni2+, and two P1- atoms. The P–P bond length is 2.23 Å.