Materials Data on Li2FeCl4 by Materials Project

Abstract

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 distorted trigonal non-coplanar geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–3.12 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–Cl bond distances ranging from 2.42–2.83 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share a cornercorner with one LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with five FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.51–2.64 Å. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six FeCl6 octahedra, edges with two LiCl6 octahedra, and edges with four FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–Cl bond distances ranging from 2.59–2.70 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with two LiCl6 octahedra and edges with six FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.52–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent FeCl6 octahedra, edges with two LiCl6 octahedra, and edges with four FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–Cl bond distances ranging from 2.43–2.90 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with two equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–Cl bond distances ranging from 2.52–2.75 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.57 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.29–3.17 Å. In the tenth 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 2.37–3.10 Å. In the eleventh 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 2.48–2.82 Å. In the twelfth 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 2.44–2.73 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 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 Li–Cl bond distances ranging from 2.44–2.75 Å. In the fourteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent FeCl6 octahedra, edges with two equivalent FeCl6 octahedra, edges with four LiCl6 octahedra, and a faceface with one LiCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–Cl bond distances ranging from 2.45–2.88 Å. In the fifteenth 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 2.35–3.03 Å. In the sixteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with five LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.81 Å. In the seventeenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with five LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.61 Å. In the eighteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three FeCl6 octahedra and corners with nine LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–Cl bond distances ranging from 2.26–2.53 Å. In the nineteenth 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 46–67°. There are a spread of Li–Cl bond distances ranging from 2.29–2.56 Å. In the twentieth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with four FeCl6 octahedra, corners with eight LiCl6 octahedra, and a faceface with one LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–73°. There are a spread of Li–Cl bond distances ranging from 2.27–2.59 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 equivalent LiCl6 octahedra, a cornercorner with one LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–Cl bond distances ranging from 2.46–2.58 Å. In the second Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share a cornercorner with one LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.38–2.59 Å. In the third Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with four LiCl6 octahedra and edges with four FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.43–2.53 Å. In the fourth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with four LiCl6 octahedra and edges with four FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.41–2.54 Å. In the fifth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with three FeCl6 octahedra and edges with five LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.41–2.55 Å. In the sixth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with six LiCl6 octahedra, edges with two equivalent LiCl6 octahedra, and edges with four FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–Cl bond distances ranging from 2.47–2.60 Å. In the seventh Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with two equivalent LiCl4 tetrahedra, an edgeedge with one FeCl6 octahedra, and edges with six LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.41–2.64 Å. In the eighth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form 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 2.43–2.63 Å. In the ninth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent LiCl4 tetrahedra, edges with two FeCl6 octahedra, and edges with four LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Fe–Cl bond distances ranging from 2.41–2.67 Å. In the tenth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three LiCl4 tetrahedra, an edgeedge with one FeCl6 octahedra, and edges with seven LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.42–2.69 Å. There are forty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the twenty-first Cl1- site, Cl1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Fe trigonal pyramids. In the twenty-second Cl1- site, Cl1- is bonded to five Li1+ atoms to form distorted ClLi5 square pyramids that share corners with two equivalent ClLi5 square pyramids, a cornercorner with one ClLi2Fe2 tetrahedra, a cornercorner with one ClLi3Fe trigonal pyramid, an edgeedge with one ClLi4Fe2 octahedra, and edges with three ClLi4Fe square pyramids. In the twenty-third 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, a cornercorner with one ClLi3Fe trigonal pyramid, edges with three ClLi5 square pyramids, and an edgeedge with one ClLi3Fe trigonal pyramid. In the twenty-fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the twenty-fifth Cl1- site,