Materials Data on Mg2TiBO5 by Materials Project

Abstract

Mg2TiBO5 crystallizes in the orthorhombic Pbam 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 corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.05 Å) and four longer (2.14 Å) Mg–O bond lengths. 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 TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.10 Å) and two longer (2.13 Å) Mg–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–63°. There are a spread of Ti–O bond distances ranging from 2.01–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Ti3+, and one B3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Ti3+, and one B3+ atom. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti3+ atoms to form OMg3Ti2 square pyramids that share corners with two equivalent OMg3Ti2 square pyramids, corners with three equivalent OMg2Ti2 tetrahedra, edges with three equivalent OMg3Ti2 square pyramids, and an edgeedge with one OMg2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti3+ atoms to form OMg2Ti2 tetrahedra that share corners with three equivalent OMg3Ti2 square pyramids, corners with three equivalent OMg2Ti2 tetrahedra, and an edgeedge with one OMg3Ti2 square pyramid.