Materials Data on Li4FeC6ClO21 by Materials Project

Abstract

Li5Fe2(C2O5)6Li3(O6Cl)2 crystallizes in the orthorhombic Ama2 space group. The structure is two-dimensional and consists of four Li3(O6Cl)2 clusters and two Li5Fe2(C2O5)6 sheets oriented in the (0, 0, 1) direction. In each Li3(O6Cl)2 cluster, there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (1.98 Å) and one longer (2.32 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (1.98 Å) and one longer (2.33 Å) Li–O bond lengths. In the third Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (1.98 Å) and one longer (2.30 Å) Li–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Li and one Cl atom. The O–Cl bond length is 2.40 Å. In the eighth O site, O is bonded in a single-bond geometry to one Li and one Cl atom. The O–Cl bond length is 2.39 Å. In the ninth O site, O is bonded in a single-bond geometry to one Li and one Cl atom. The O–Cl bond length is 2.39 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In each Li5Fe2(C2O5)6 sheet, there are three inequivalent Li sites. In the first Li site, Li is bonded in an octahedral geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.53 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to four O atoms. There are two shorter (1.90 Å) and two longer (2.50 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 2.02–2.06 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 (1.26 Å) and one longer (1.27 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 (1.26 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 (1.26 Å) and one longer (1.27 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 (1.24 Å) and one longer (1.29 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 (1.24 Å) and one longer (1.29 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 O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. 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 distorted trigonal planar geometry to two Li and one C atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom.