Materials Data on Li7Nd3Zr2O12 by Materials Project

Abstract

Li7Nd3Zr2O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.21 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.59 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.58 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–O bond lengths are 2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Nd3+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Nd3+, and one Zr4+ atom. In the third O2- site, O2- is bonded to three Li1+, two Nd3+, and one Zr4+ atom to form a mixture of distorted edge, corner, and face-sharing OLi3Nd2Zr octahedra. The corner-sharing octahedra tilt angles range from 0–69°.