DOI: 10.17188/1689695
title: Materials Data on Mg14AlBO16 by Materials Project

description: Mg14AlBO16 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight 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 AlO6 octahedra, corners with four MgO6 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 2.09–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the fourth 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fifth 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.12 Å) and four longer (2.13 Å) Mg–O bond lengths. In the seventh 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 2.10–2.16 Å. In the eighth 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 AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.85–2.12 Å. B is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.12 Å) and two longer (2.24 Å) B–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with four equivalent OMg5Al octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg4Al square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with two equivalent OMg5Al octahedra, corners with six OMg5B square pyramids, and edges with ten OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 1°. 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 OMg5Al octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra, edges with eight OMg5Al octahedra, and edges with four equivalent OMg4Al square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six OMg4Al2 octahedra, corners with four equivalent OMg4Al square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent OMg5B square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4B2 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OMg5B square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to four Mg and one Al atom to form OMg4Al square pyramids that share corners with four OMg6 octahedra, corners with five OMg5B square pyramids, and edges with eight OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 12–81°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, corners with two equivalent OMg4Al square pyramids, edges with ten OMg5Al octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–4°.