DOI: 10.17188/1283136
title: Materials Data on Li2FeCl4 by Materials Project

description: Li2FeCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.26–3.18 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.25–2.86 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.29–2.85 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.16–3.03 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.29–2.92 Å. In the sixth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Li–Cl bond distances ranging from 2.15–2.53 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.24–2.86 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.20–2.87 Å. In the ninth Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.33–3.03 Å. In the tenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with five FeCl6 octahedra and corners with seven LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–Cl bond distances ranging from 2.16–2.54 Å. In the eleventh Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Li–Cl bond distances ranging from 2.09–2.50 Å. In the twelfth Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.24–2.98 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.23–3.13 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.30–2.87 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.31–2.75 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Li–Cl bond distances ranging from 2.18–2.50 Å. In the seventeenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.25–2.92 Å. In the eighteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Li–Cl bond distances ranging from 2.12–2.53 Å. In the nineteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.25–3.01 Å. In the twentieth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with five LiCl6 octahedra and corners with seven FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 50–72°. There are a spread of Li–Cl bond distances ranging from 2.28–2.51 Å. There are ten inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.20–2.78 Å. In the second Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.20–3.03 Å. In the third Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.28–2.91 Å. In the fourth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.23–2.86 Å. In the fifth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share corners with three LiCl4 tetrahedra, an edgeedge with one FeCl6 octahedra, and edges with five LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.20–2.91 Å. In the sixth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.20–2.88 Å. In the seventh Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with two FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.25–3.05 Å. In the eighth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.25–2.74 Å. In the ninth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with two FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.11–2.94 Å. In the tenth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.15–2.93 Å. There are forty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the sixth Cl1- site, Cl1- is bonded to three Li1+ and one Fe2+ atom to form distorted edge-sharing ClLi3Fe tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Li1+ and two Fe2+ atoms. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two Fe2+ atoms to form distorted edge-sharing ClLi2Fe2 tetrahedra. In the ninth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to three Li1+ and one Fe2+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Li1+ and two Fe2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Li1+ and two Fe2+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the twentieth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom. In the twenty-first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the twenty-second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Li1+ and two Fe2+ atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe2+ atom. In the twenty-fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe2+ atom. In the twenty-sixth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe2+ atom. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to four Li1+ and one Fe2+ atom to form distorted ClLi4Fe square pyramids that share corners with two equivalent ClLi4Fe square pyramids and a cornercorner with one ClLi2Fe2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing ClLi2Fe2 tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Li1+ and two Fe2+ atoms. In the thirty-second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Li1+ and two Fe2+ atoms. In the thirty-third Cl