Materials Data on Mg30CuSiO32 by Materials Project

Abstract

Mg30CuSiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm 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 MgO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SiO6 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 1.98–2.41 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CuO6 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 (2.03 Å) and four longer (2.16 Å) Mg–O bond lengths. 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 octahedral tilt angles are 0°. 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 two equivalent SiO6 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 (2.09 Å) and two longer (2.36 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 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 2–3°. There are two shorter (2.12 Å) and four longer (2.15 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 MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.29 Å) Cu–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.87 Å) and two longer (1.92 Å) Si–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Cu atom to form OMg5Cu octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–7°. 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 OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O site, O is bonded to five Mg and one Cu atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the sixth O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. The O–Mg bond length is 2.41 Å. In the seventh O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (2.17 Å) and two longer (2.20 Å) O–Mg bond lengths. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 2.18 Å. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.13 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to five Mg and one Cu atom to form OMg5Cu octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are one shorter (1.98 Å) and two longer (2.13 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. Both O–Mg bond lengths are 2.17 Å. In the thirteenth O site, O is bonded to five Mg and one Cu atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of O–Mg bond distances ranging from 1.98–2.13 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the fifteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.13 Å.