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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4FeC6ClO21 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4FeC6ClO21 by Materials Project

(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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2C4Cl2O13 by Materials Project

Li2Fe2C4O13Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. Fe is bonded to five O and one Cl atom to form distorted corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.91–2.18 Å. The Fe–Cl bond length is 2.26 Å. There are two 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. Both C–O bond lengths are 1.26 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Li and one O atom. The O–O bond length is 1.94 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a tetrahedral geometry to two equivalent Li and two equivalent Fe atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. Cl is bonded in a single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗