DOI: 10.17188/1697059
title: Materials Data on Ti2CoO5 by Materials Project

description: CoTi2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Ti–O bond distances ranging from 1.81–2.31 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ti–O bond distances ranging from 1.82–2.30 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.83–2.13 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Ti–O bond distances ranging from 1.85–2.20 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Ti–O bond distances ranging from 1.80–2.21 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.21 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the twelfth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.36 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Co–O bond distances ranging from 1.99–2.24 Å. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.34 Å. In the fourth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the fifth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three TiO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Co–O bond distances ranging from 1.97–2.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Co2+ atoms. In the second O2- site, O2- is bonded to three Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share a cornercorner with one OTi3Co trigonal pyramid, an edgeedge with one OTi2Co2 tetrahedra, and edges with three OTiCo3 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Co2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti4+ and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Co2+ atom. In the eighth O2- site, O2- is bonded to two Ti4+ and two Co2+ atoms to form distorted OTi2Co2 tetrahedra that share corners with three OTiCo3 trigonal pyramids and edges with three OTi3Co trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share a cornercorner with one OTi2Co2 tetrahedra, corners with three OTi3Co trigonal pyramids, an edgeedge with one OTi2Co2 tetrahedra, and an edgeedge with one OTi3Co trigonal pyramid. In the tenth O2- site, O2- is bonded to three Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share a cornercorner with one OTi2Co2 tetrahedra, corners with three OTi3Co trigonal pyramids, an edgeedge with one OTi2Co2 tetrahedra, and edges with two OTi3Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share a cornercorner with one OTi2Co2 tetrahedra, corners with two OTi3Co trigonal pyramids, an edgeedge with one OTi2Co2 tetrahedra, and edges with two OTi3Co trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share a cornercorner with one OTi2Co2 tetrahedra, corners with two OTi2Co2 trigonal pyramids, an edgeedge with one OTi2Co2 tetrahedra, and edges with two OTi3Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ti4+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Co2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti4+ and one Co2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Co2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Co2+ atoms. In the nineteenth O2- site, O2- is bonded to three Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share corners with three OTi3Co trigonal pyramids, an edgeedge with one OTi2Co2 tetrahedra, and edges with three OTi2Co2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share corners with three OTi3Co trigonal pyramids, an edgeedge with one OTi2Co2 tetrahedra, and edges with two OTi3Co trigonal pyramids. In the twenty-first O2- site, O2- is bonded to two Ti4+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Co2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Co2+ atom. In the twenty-third O2- site, O2- is bonded to three Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share a cornercorner with one OTi2Co2 tetrahedra, a cornercorner with one OTi2Co2 trigonal pyramid, and edges with four OTi3Co trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Co2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti4+ and one Co2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Co2+ atom. In the twenty-eighth O2- site, O2- is bonded to one Ti4+ and three Co2+ atoms to form distorted OTiCo3 trigonal pyramids that share a cornercorner with one OTi2Co2 tetrahedra, corners with two OTi3Co trigonal pyramids, and edges with two OTi3Co trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to three Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share corners with four OTi3Co trigonal pyramids and edges with two OTi2Co2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.