Materials Data on Ti5(B6O13)2 by Materials Project

Abstract

Ti5B12O26 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with ten BO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with twelve BO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.23 Å) Ti–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TiO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is one shorter (1.47 Å) and three longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five TiO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TiO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti+3.20+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.20+ and two equivalent B3+ atoms.