Materials Data on Li4ZnIn2F12 by Materials Project

Abstract

Li4ZnIn2F12 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent InF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one InF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.99–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent InF6 octahedra, an edgeedge with one ZnF6 octahedra, an edgeedge with one InF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Li–F bond distances ranging from 2.06–2.17 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent InF6 octahedra, edges with two equivalent LiF6 octahedra, edges with two equivalent InF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Li–F bond distances ranging from 1.89–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six InF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are four shorter (2.04 Å) and two longer (2.15 Å) Li–F bond lengths. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six InF6 octahedra and edges with three LiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.05 Å) and four longer (2.06 Å) Zn–F bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent ZnF6 octahedra, corners with eight LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are four shorter (2.12 Å) and two longer (2.14 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with eight LiF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are four shorter (2.12 Å) and two longer (2.13 Å) In–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one In3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+, one Zn2+, and one In3+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+, one Zn2+, and one In3+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.