DOI: 10.17188/1284526
title: Materials Data on TiNiO3 by Materials Project

description: NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with seven TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six NiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 Å. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with eight TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ni–O bond distances ranging from 2.05–2.18 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the second O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OTi3Ni trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fifth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share a cornercorner with one OTi2Ni2 trigonal pyramid and edges with two OTiNi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share corners with ten OTi3Ni trigonal pyramids and edges with four OTi2Ni2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the eighth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the thirteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share corners with twelve OTi3Ni trigonal pyramids and edges with three OTi2Ni2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Ti4+ and three Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTiNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share corners with six OTi2Ni2 trigonal pyramids and edges with three OTiNi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms.