DOI: 10.17188/1680518
title: Materials Data on YMg14NbO16 by Materials Project

description: Mg14YNbO16 is alpha Po-derived structured and 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, corners with two equivalent NbO6 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 2.07–2.21 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.07–2.30 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 NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.18–2.21 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, an edgeedge with one NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.14–2.24 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 (2.21 Å) and four longer (2.25 Å) Y–O bond lengths. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 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 (2.21 Å) and four longer (2.30 Å) Nb–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to five Mg and one Nb atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.21 Å. In the third O site, O is bonded to five Mg and one Nb atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.14 Å) and two longer (2.21 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth 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 sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to four equivalent Mg and two equivalent Nb atoms to form OMg4Nb2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.21 Å) and two longer (2.24 Å) O–Mg bond lengths. In the ninth O site, O is bonded to five Mg and one Nb atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Mg bond length is 2.07 Å. In the tenth O site, O is bonded to five Mg and one Nb atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Mg bond distances ranging from 2.07–2.21 Å.