DOI: 10.17188/1305583
title: Materials Data on LiFe2(ClO)2 by Materials Project

description: LiFe2(OCl)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with six FeCl2O4 octahedra, an edgeedge with one FeCl2O4 octahedra, and edges with two equivalent LiCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–80°. There are two shorter (2.28 Å) and two longer (2.47 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with six FeCl2O4 octahedra, an edgeedge with one FeCl2O4 octahedra, and edges with two equivalent LiCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–80°. There are two shorter (2.28 Å) and two longer (2.54 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with six FeCl2O4 octahedra, an edgeedge with one FeCl2O4 octahedra, and edges with two equivalent LiCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–76°. There are two shorter (2.25 Å) and two longer (2.44 Å) Li–Cl bond lengths. There are six inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with four LiCl4 trigonal pyramids, and edges with six FeCl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.98 Å) and two longer (2.00 Å) Fe–O bond length. Both Fe–Cl bond lengths are 2.71 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with two equivalent LiCl4 trigonal pyramids, edges with six FeCl2O4 octahedra, and an edgeedge with one LiCl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 17°. There are two shorter (1.99 Å) and two longer (2.01 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.61 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with four LiCl4 trigonal pyramids, and edges with six FeCl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.05 Å) and two longer (2.28 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.61 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with four equivalent LiCl4 trigonal pyramids, and edges with six FeCl2O4 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (2.05 Å) and two longer (2.25 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.63 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with two equivalent LiCl4 trigonal pyramids, edges with six FeCl2O4 octahedra, and an edgeedge with one LiCl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.06 Å) and two longer (2.27 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.56 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with two equivalent LiCl4 trigonal pyramids, edges with six FeCl2O4 octahedra, and an edgeedge with one LiCl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. All Fe–O bond lengths are 2.00 Å. Both Fe–Cl bond lengths are 2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two Fe+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe+2.50+ atoms.