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DOE OSTI2020

Materials Data on Li3Fe3CuO8 by Materials Project

Li3Fe3CuO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are four shorter (2.14 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There is four shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2Fe2Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to two equivalent Li, two equivalent Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe2Cu square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2Fe2Cu square pyramids. In the third O site, O is bonded to two Li, two Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe2Cu square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3CuO8 by Materials Project

Li2Fe3CuO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.02 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.05 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.03 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.03 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. In the second Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Cu–O bond distances ranging from 1.90–2.04 Å. In the third Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Cu–O bond distances ranging from 1.91–2.05 Å. In the fourth Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cu–O bond distances ranging from 1.91–2.03 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal pyramidal geometry to three Fe and one Cu atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the eighth O site, O is bonded to one Li, two Fe, and one Cu atom to form a mixture of edge and corner-sharing OLiFe2Cu trigonal pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the eleventh O site, O is bonded to three Fe and one Cu atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twenty-first O site, O is bonded to one Li, two Fe, and one Cu atom to form a mixture of edge and corner-sharing OLiFe2Cu trigonal pyramids. In the twenty-second O site, O is bonded to three Fe and one Cu atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the twenty-third O site, O is bonded to one Li, two Fe, and one Cu atom to form a mixture of edge and corner-sharing OLiFe2Cu trigonal pyramids. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the twenty-seventh O site, O is bonded to three Fe and one Cu atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeCuO4 by Materials Project

LiFeCuO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (1.89 Å) and two longer (2.18 Å) Fe–O bond lengths. Cu is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (1.87 Å) and two longer (2.54 Å) Cu–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Li, one Fe, and two equivalent Cu atoms to form a mixture of distorted corner and edge-sharing OLiFeCu2 tetrahedra. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(CuO4)2 by Materials Project

Li3Fe2(CuO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. In the third Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.22 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.16 Å) Fe–O bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four FeO6 octahedra. There are four shorter (1.87 Å) and two longer (2.47 Å) Cu–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three Li and two Fe atoms to form distorted OLi3Fe2 square pyramids that share corners with five equivalent OLi3Fe2 square pyramids and edges with four equivalent OLi2Fe2Cu square pyramids. In the second O site, O is bonded to two Li, two Fe, and one Cu atom to form distorted OLi2Fe2Cu square pyramids that share corners with five equivalent OLi2Fe2Cu square pyramids and edges with four equivalent OLi3Fe2 square pyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, and two Cu atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li, one Fe, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2CuO6 by Materials Project

Li2Fe2CuO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five FeO6 octahedra, edges with two CuO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five FeO6 octahedra, edges with two CuO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four CuO6 octahedra, edges with two CuO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four CuO6 octahedra, edges with two CuO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five FeO6 octahedra, edges with two CuO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five FeO6 octahedra, edges with two CuO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Cu–O bond distances ranging from 1.89–2.10 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.89–2.07 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded to two Li, two Fe, and one Cu atom to form a mixture of edge and corner-sharing OLi2Fe2Cu square pyramids. In the second O site, O is bonded to two Li, two Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe3 square pyramids and edges with eight OLi2Fe2Cu square pyramids. In the third O site, O is bonded to two Li, two Fe, and one Cu atom to form a mixture of edge and corner-sharing OLi2Fe2Cu square pyramids. In the fourth O site, O is bonded to two Li, one Fe, and two Cu atoms to form OLi2FeCu2 square pyramids that share corners with nine OLi2Fe3 square pyramids and edges with eight OLi2Fe2Cu square pyramids. In the fifth O site, O is bonded to two Li, one Fe, and two Cu atoms to form OLi2FeCu2 square pyramids that share corners with nine OLi2Fe2Cu square pyramids and edges with eight OLi2FeCu2 square pyramids. In the sixth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with nine OLi2Fe2Cu square pyramids and edges with eight OLi2Fe3 square pyramids. In the seventh O site, O is bonded to two Li, one Fe, and two Cu atoms to form OLi2FeCu2 square pyramids that share corners with nine OLi2FeCu2 square pyramids and edges with eight OLi2Fe2Cu square pyramids. In the eighth O site, O is bonded to two Li, one Fe, and two Cu atoms to form OLi2FeCu2 square pyramids that share corners with nine OLi2Fe3 square pyramids and edges with eight OLi2Fe2Cu square pyramids. In the ninth O site, O is bonded to two Li, two Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe2Cu square pyramids and edges with eight OLi2Fe3 square pyramids. In the tenth O site, O is bonded to two Li, one Fe, and two Cu atoms to form OLi2FeCu2 square pyramids that share corners with nine OLi2Fe3 square pyramids and edges with eight OLi2Fe2Cu square pyramids. In the eleventh O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the twelfth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with nine OLi2FeCu2 square pyramids and edges with eight OLi2Fe3 square pyramids. In the thirteenth O site, O is bonded to two Li, one Fe, and two Cu atoms to form OLi2FeCu2 square pyramids that share corners with nine OLi2Fe3 square pyramids and edges with eight OLi2Fe2Cu square pyramids. In the fourteenth O site, O is bonded to two Li, two Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe2Cu square pyramids and edges with eight OLi2FeCu2 square pyramids. In the fifteenth O site, O is bonded to two Li, two Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with nine OLi2Fe2Cu square pyramids and edges with eight OLi2Fe3 square pyramids. In the sixteenth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with nine OLi2Fe2Cu square pyramids and edges with eight OLi2Fe3 square pyramids. In the seventeenth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with nine OLi2Fe2Cu square pyramids and edges with eight OLi2Fe3 square pyramids. In the eighteenth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeCu3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeCuO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe3(CuO5)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3CuO8 by Materials Project

Li2Fe3CuO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are two shorter (2.15 Å) and four longer (2.19 Å) Li–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is four shorter (1.94 Å) and two longer (1.99 Å) Fe–O bond length. Cu is bonded to six O atoms to form CuO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. There is two shorter (1.91 Å) and four longer (2.00 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Li, two equivalent Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with five equivalent OLi2Fe2Cu square pyramids and edges with four equivalent OLi2Fe3 square pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the third O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with five equivalent OLi2Fe3 square pyramids and edges with four equivalent OLi2Fe2Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe(CuO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3CuO8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3CuO8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2CuO6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe2Cu5O12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe4CuO8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe2Cu3O10 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeCuO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3CuO8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗