Materials Data on YMg14CO16 by Materials Project

Abstract

Mg14YCO16 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven 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 YO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) Mg–O bond lengths. 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 1.94–2.19 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 YO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 1.99–2.31 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 0–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the fifth 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 2.09–2.33 Å. In the sixth 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 0–14°. There are four shorter (2.16 Å) and two longer (2.21 Å) Mg–O bond lengths. In the seventh 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 2–13°. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. Y is bonded to six O atoms to form YO6 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 Y–O bond distances ranging from 2.14–2.28 Å. C is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.14 Å) C–O bond lengths. There are nine 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, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 three equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. 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 nine OYMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the fourth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with four OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded in a distorted square co-planar geometry to four Mg and two equivalent C atoms. 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 six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to four Mg, one Y, and one C atom to form OYMg4C octahedra that share corners with six OYMg4C octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OY2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4C octahedra, edges with ten OYMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°.