Materials Data on KLiMg6O7 by Materials Project

Abstract

KLiMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.59 Å) and one longer (2.82 Å) K–O bond lengths. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Li–O bond distances ranging from 1.94–2.59 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.09 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. There are one shorter (2.03 Å) and four longer (2.09 Å) Mg–O bond lengths. 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 2.02–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four equivalent Mg2+ atoms to form OLiMg4 square pyramids that share a cornercorner with one OKLiMg4 octahedra, corners with four equivalent OLiMg4 square pyramids, corners with four equivalent OK2Mg3 trigonal bipyramids, and edges with four equivalent OLi2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one K1+, one Li1+, and four equivalent Mg2+ atoms to form distorted OKLiMg4 octahedra that share corners with four equivalent OKLiMg4 octahedra, a cornercorner with one OLiMg4 square pyramid, corners with four equivalent OK2Mg3 trigonal bipyramids, edges with four equivalent OLi2Mg4 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 21°. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with four equivalent OMg5 square pyramids and edges with eight OKLiMg4 octahedra. In the fourth O2- site, O2- is bonded to two equivalent K1+ and three Mg2+ atoms to form distorted OK2Mg3 trigonal bipyramids that share corners with three OKLiMg4 octahedra, corners with two equivalent OLiMg4 square pyramids, corners with four equivalent OK2Mg3 trigonal bipyramids, and edges with four equivalent OK2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and four Mg2+ atoms to form OLi2Mg4 octahedra that share corners with four equivalent OLi2Mg4 octahedra, a cornercorner with one OK2Mg3 trigonal bipyramid, edges with six OKLiMg4 octahedra, and edges with four OLiMg4 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°.