Materials Data on Mg5Ti(BO5)2 by Materials Project

Abstract

Mg5TiB2O10 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are five 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, corners with two equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mg–O bond distances ranging from 1.97–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted 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 51–65°. There are a spread of Mg–O bond distances ranging from 1.88–2.26 Å. In the third 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, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Mg–O bond distances ranging from 1.98–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Mg–O bond distances ranging from 1.92–2.26 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–65°. There are a spread of Mg–O bond distances ranging from 2.00–2.19 Å. Ti4+ 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 14–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 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 (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.42 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ti4+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Ti4+, and one B3+ atom. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with two equivalent OMg3Ti2 square pyramids, corners with five OMg3B tetrahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg4 tetrahedra. In the sixth O2- site, O2- is bonded to three Mg2+ and two equivalent Ti4+ atoms to form OMg3Ti2 square pyramids that share corners with two equivalent OMg5 square pyramids, corners with three OMg4 tetrahedra, edges with three OMg5 square pyramids, and edges with three OMg3B tetrahedra. In the seventh O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form distorted OMg3B tetrahedra that share corners with two equivalent OMg5 square pyramids, corners with four OMg3B tetrahedra, and edges with two equivalent OMg3Ti2 square pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded to four Mg2+ atoms to form distorted OMg4 tetrahedra that share corners with three OMg5 square pyramids, corners with five OMg3B tetrahedra, and an edgeedge with one OMg5 square pyramid. In the tenth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 tetrahedra that share corners with three OMg5 square pyramids, corners with three OMg4 tetrahedra, and an edgeedge with one OMg3Ti2 square pyramid.