Materials Data on KLiMg6O7 by Materials Project

Abstract

KLiMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to five O2- atoms to form KO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with four equivalent KO5 square pyramids, and edges with eight MgO6 octahedra. There are four shorter (2.29 Å) and one longer (2.35 Å) K–O bond lengths. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one KO5 square pyramid, corners with four equivalent LiO5 square pyramids, and edges with eight MgO6 octahedra. There are one shorter (1.80 Å) and four longer (2.31 Å) Li–O bond lengths. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four equivalent KO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.04–2.29 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.03–2.29 Å. In the third Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.29 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with eight MgO6 octahedra, edges with two equivalent KO5 square pyramids, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Li1+, and four equivalent Mg2+ atoms to form OKLiMg4 octahedra that share corners with four equivalent OKLiMg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eight OK2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKLiMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to two equivalent K1+ and four Mg2+ atoms to form OK2Mg4 octahedra that share corners with six OK2Mg4 octahedra and edges with ten OKLiMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and four Mg2+ atoms to form OLi2Mg4 octahedra that share corners with six OK2Mg4 octahedra and edges with ten OKLiMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.