Materials Data on Mg3Ti(BO4)2 by Materials Project
Mg3TiB2O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three 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 61–63°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 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 1.36–1.42 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 1.35–1.44 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ti4+, and one B3+ atom to form distorted corner-sharing OMg2TiB tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 tetrahedra that share corners with six OMg2TiB tetrahedra and edges with two equivalent OMg3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Mg2+ and one Ti4+ atom to form distorted OMg3Ti tetrahedra that share corners with three OMg2TiB tetrahedra and edges with two equivalent OMg2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Ti4+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom.