Materials Data on LiMg14AlO16 by Materials Project

Abstract

LiMg14AlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 2.12–2.36 Å. There are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO6 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 2.08–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- 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 2.08–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- 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 2.10–2.14 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- 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 2.10–2.14 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (2.11 Å) and three longer (2.12 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent LiO6 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 2.07–2.16 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent LiO6 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 2.07–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.89–2.12 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.08 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Al3+ atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and four Mg2+ atoms to form OLi2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLi2Mg4 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to one Li1+, four Mg2+, and one Al3+ atom to form distorted OLiMg4Al octahedra that share corners with six OLiMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–10°. Both O–Mg bond lengths are 2.14 Å.