Materials Data on Li4FeC6ClO21 by Materials Project

Abstract

(LiO4)3Li5Fe2C12(O15Cl)2 crystallizes in the orthorhombic Ama2 space group. The structure is two-dimensional and consists of twelve lioh.3h2o molecules and two Li5Fe2C12(O15Cl)2 sheets oriented in the (0, 0, 1) direction. In each Li5Fe2C12(O15Cl)2 sheet, there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form corner-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.13 Å. In the second Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. In the third Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.04 Å) and two longer (2.08 Å) Li–O bond lengths. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.49 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Li and one C atom. In the eleventh O site, O is bonded in a trigonal planar geometry to two Li and one C atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two Li and one C atom. In the thirteenth O site, O is bonded in a water-like geometry to one Li and one C atom. In the fourteenth O site, O is bonded in a water-like geometry to one Li and one C atom. In the fifteenth O site, O is bonded in a water-like geometry to one Li and one C atom. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.