Materials Data on Ni8P3 by Materials Project

Abstract

Ni8P3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ni+1.12+ sites. In the first Ni+1.12+ site, Ni+1.12+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.33 Å. In the second Ni+1.12+ site, Ni+1.12+ 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 2.23–2.53 Å. In the third Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.44 Å) Ni–P bond lengths. In the fourth Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of distorted edge, face, and corner-sharing NiP4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.40 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 10-coordinate geometry to ten Ni+1.12+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to ten Ni+1.12+ atoms. In the third P3- site, P3- is bonded in a body-centered cubic geometry to eight Ni+1.12+ atoms.