Materials Data on Ni12P5 by Materials Project

Abstract

Ni12P5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.45 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a distorted see-saw-like geometry to four equivalent P3- atoms. There are two shorter (2.23 Å) and two longer (2.58 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 10-coordinate geometry to ten Ni+1.25+ atoms.