Materials Data on Ti4Ni2O by Materials Project
Ti4Ni2O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent O atoms. There are two shorter (2.59 Å) and two longer (2.95 Å) Ti–Ni bond lengths. Both Ti–O bond lengths are 2.11 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent O atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) Ti–Ni bond lengths. Both Ti–O bond lengths are 2.14 Å. In the third Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni atoms. All Ti–Ni bond lengths are 2.48 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ti and three equivalent Ni atoms to form distorted NiTi9Ni3 cuboctahedra that share edges with six equivalent OTi6 octahedra and faces with six equivalent NiTi9Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ti and three equivalent Ni atoms. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and edges with six equivalent NiTi9Ni3 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–44°.