Materials Data on YMg14BO16 by Materials Project

Mg14YBO16 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 YO6 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 2.03–2.16 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 YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.04–2.30 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 0–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 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 YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mg–O bond distances ranging from 2.08–2.28 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and four longer (2.24 Å) Y–O bond lengths. B is bonded in a distorted linear geometry to two equivalent O atoms. Both B–O bond lengths are 2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with four equivalent OYMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OYMg5 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 OMg5 square pyramids that share corners with four OYMg5 octahedra, corners with five equivalent OMg5 square pyramids, and edges with eight OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 8–85°. 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 OYMg5 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O site, O is bonded to four equivalent Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 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 OY2Mg4 octahedra, edges with eight OYMg5 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°.