Materials Data on Ti3(Ni10B3)2 by Materials Project

Abstract

Ni20Ti3B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ti–Ni bond lengths are 2.53 Å. In the second Ti site, Ti is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Ti–Ni bond lengths are 2.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Ti and three equivalent B atoms to form a mixture of corner and edge-sharing NiTiB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ti and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.