Materials Data on MgTi2NiO6 by Materials Project

MgTi2NiO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.06 Å) and three longer (2.17 Å) Mg–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent MgO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.87 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (2.08 Å) and three longer (2.14 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two Ti4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+, two Ti4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni trigonal pyramids.