Materials Data on NiP3W2 by Materials Project

Abstract

W2NiP3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to six P3- atoms to form distorted WP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, a faceface with one WP6 octahedra, and a faceface with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of W–P bond distances ranging from 2.45–2.54 Å. In the second W+3.50+ site, W+3.50+ is bonded to six P3- atoms to form WP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, a faceface with one WP6 octahedra, and a faceface with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–P bond distances ranging from 2.44–2.53 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P3- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, and faces with two equivalent WP6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are four shorter (2.25 Å) and two longer (2.57 Å) Ni–P bond lengths. In the second Ni2+ site, Ni2+ is bonded to six P3- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, and faces with two equivalent WP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are two shorter (2.33 Å) and four longer (2.37 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four W+3.50+ and two equivalent Ni2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to five W+3.50+ and one Ni2+ atom. In the third P3- site, P3- is bonded in a 6-coordinate geometry to three W+3.50+ and three Ni2+ atoms.