Materials Data on LiZnRhF6 by Materials Project

Abstract

LiRhZnF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent RhF6 octahedra, corners with four equivalent ZnF6 octahedra, an edgeedge with one RhF6 octahedra, and an edgeedge with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.06 Å) and two longer (2.07 Å) Li–F bond lengths. Rh3+ is bonded to six F1- atoms to form RhF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent ZnF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Rh–F bond lengths are 2.02 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent RhF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one RhF6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (2.06 Å) and two longer (2.09 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Rh3+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Rh3+, and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Rh3+, and one Zn2+ atom.