Materials Data on MgTiBO4 by Materials Project
MgTiBO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Ti–O bond distances ranging from 1.92–2.21 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Ti–O bond distances ranging from 1.97–2.21 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 is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. 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 1.36–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ti3+ atoms to form corner-sharing OMg2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Ti3+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two equivalent Mg2+, one Ti3+, and one B3+ atom to form distorted corner-sharing OMg2TiB tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Ti3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ti3+, and one B3+ atom.