Materials Data on Li2Fe2CuO6 by Materials Project

Abstract

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.