Materials Data on Li14Mn22Cr3Cu3O56 by Materials Project

Abstract

Li14Cr3Mn22Cu3O56 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.00 Å) and one longer (2.05 Å) Li–O bond lengths. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the fourteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are fifteen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is two shorter (1.96 Å) and four longer (1.98 Å) Mn–O bond length. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 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 six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.11 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.09 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.10 Å) Cu–O bond lengths. There are forty-two inequivalent O sites. In the first O site, O is bonded to one Li, one Cr, and two Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the second O site, O is bonded to one Li and three Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Cr, one Mn, and one Cu atom. In the fourth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form distorted corner-sharing OLiMn2Cr trigonal pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Mn, and one Cu atom. In the sixth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the seventh O site, O is bonded to one Li, one Cr, and two Mn atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with seven OLiMn2Cr trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the eighth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with six OLiMn2Cr trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Mn atoms. In the tenth O site, O is bonded to one Li, two equivalent Mn, and one Cu atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLiMn2Cr trigonal pyramids, and edges with two equivalent OLiMn2Cu trigonal pyramids. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Mn atoms. In the twelfth O site, O is bonded to one Li, two Mn, and one Cu atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLiMn2Cr trigonal pyramids, and edges with two OLiMn2Cu trigonal pyramids. In t