Materials Data on LiMn2Cu(RuO4)2 by Materials Project

Abstract

LiMn2Cu(RuO4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent RuO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.26 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.99–2.08 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Ru5+, and one Cu1+ atom to form distorted OMnCuRu2 trigonal pyramids that share corners with six OLiMn2Ru tetrahedra, a cornercorner with one OMnCuRu2 trigonal pyramid, edges with two equivalent OMn2CuRu tetrahedra, and an edgeedge with one OMnCuRu2 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mn2+, one Ru5+, and one Cu1+ atom to form distorted OMn2CuRu tetrahedra that share corners with six OLiMn2Ru tetrahedra, corners with two equivalent OMnCuRu2 trigonal pyramids, an edgeedge with one OMn2CuRu tetrahedra, and edges with two equivalent OMnCuRu2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn2+, and two equivalent Ru5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one Ru5+ atom to form distorted OLiMn2Ru tetrahedra that share corners with six OLiMn2Ru tetrahedra, corners with four equivalent OMnCuRu2 trigonal pyramids, and an edgeedge with one OLiMn2Ru tetrahedra.