Materials Data on Li2MgZrO4 by Materials Project

Abstract

Li2MgZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.13 Å) and two longer (2.42 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.14 Å) and two longer (2.38 Å) Li–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. All Mg–O bond lengths are 2.14 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZrO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.10 Å) and four longer (2.13 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mg2+, and one Zr4+ atom to form OLi3Mg2Zr octahedra that share corners with six OLi3Mg2Zr octahedra and edges with twelve OLi3MgZr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Li bond length is 2.42 Å. In the second O2- site, O2- is bonded to three Li1+, one Mg2+, and two equivalent Zr4+ atoms to form OLi3MgZr2 octahedra that share corners with six OLi3MgZr2 octahedra and edges with twelve OLi3Mg2Zr octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mg2+, and one Zr4+ atom to form a mixture of edge and corner-sharing OLi3Mg2Zr octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+, one Mg2+, and two equivalent Zr4+ atoms to form OLi3MgZr2 octahedra that share corners with six OLi3MgZr2 octahedra and edges with twelve OLi3Mg2Zr octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Li bond lengths are 2.13 Å. Both O–Zr bond lengths are 2.13 Å.