DOI: 10.17188/1672039
title: Materials Data on Mg14TiBO16 by Materials Project

description: Mg14TiBO16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.12 Å) Ti–O bond lengths. B is bonded in a distorted linear geometry to two equivalent O atoms. Both B–O bond lengths are 2.12 Å. There are six inequivalent O sites. In the first O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with four equivalent OMg5Ti octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg5Ti octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OMg5Ti octahedra, corners with five equivalent OMg5 square pyramids, and edges with eight OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 7–86°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with eight OMg5Ti octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O site, O is bonded to four equivalent Mg and two equivalent Ti atoms to form OMg4Ti2 octahedra that share corners with six OMg4Ti2 octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Ti2 octahedra, edges with eight OMg5Ti octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four equivalent Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six OMg4B2 octahedra, corners with eight equivalent OMg5 square pyramids, and edges with four equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.