Materials Data on TiCo3(BO4)2 by Materials Project
TiCo3(BO4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Co–O bond distances ranging from 2.02–2.20 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CoO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Co–O bond distances ranging from 2.05–2.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two Co2+ atoms to form distorted OTi2Co2 trigonal pyramids that share corners with two equivalent OTi2Co2 trigonal pyramids and edges with two equivalent OTiCo3 tetrahedra. In the second O2- site, O2- is bonded to one Ti4+ and three Co2+ atoms to form distorted OTiCo3 tetrahedra that share corners with two equivalent OTiCo3 tetrahedra and edges with two equivalent OTi2Co2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+, one Co2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, two equivalent Co2+, and one B3+ atom.