DOI: 10.17188/1701085
title: Materials Data on LiMg30SiO32 by Materials Project

description: LiMg30SiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 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 (2.14 Å) and two longer (2.44 Å) Li–O bond lengths. 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 LiO6 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 2.11–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 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 2.09–2.35 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 octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. 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 octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.16 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 LiO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. 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 LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.11 Å) and four longer (2.15 Å) Mg–O bond lengths. 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 0–12°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mg–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.91 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third 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 0–2°. In the fourth 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°. Both O–Mg bond lengths are 2.15 Å. In the fifth O site, O is bonded to one Li and five Mg atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.10 Å) and three longer (2.11 Å) O–Mg bond lengths. In the sixth 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 two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the seventh 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 OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O site, O is bonded to one Li, four equivalent Mg, and one Si atom to form distorted OLiMg4Si octahedra that share corners with six OLiMg4Si octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLiMg4Si octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLiMg4Si octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eleventh 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 0–2°. In the twelfth 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 0–2°. All O–Mg bond lengths are 2.13 Å. In the thirteenth 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°. The O–Mg bond length is 2.10 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 a spread of O–Mg bond distances ranging from 2.10–2.15 Å.