Materials Data on LiCuRu2(RhO4)2 by Materials Project

LiRu2Cu(RhO4)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 RuO6 octahedra and corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are two shorter (1.97 Å) and two longer (2.06 Å) Li–O bond lengths. Ru4+ 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 RhO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent RhO6 octahedra, and edges with four equivalent RuO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.06–2.09 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent RuO6 octahedra and corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are two shorter (2.02 Å) and two longer (2.14 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ru4+, one Rh3+, and one Cu1+ atom to form distorted OCuRu2Rh tetrahedra that share corners with three OCuRu2Rh tetrahedra, corners with four equivalent OLiRuRh2 trigonal pyramids, and edges with three OCuRu2Rh tetrahedra. In the second O2- site, O2- is bonded to one Ru4+, two equivalent Rh3+, and one Cu1+ atom to form distorted OCuRuRh2 tetrahedra that share corners with three OCuRu2Rh tetrahedra, corners with five equivalent OLiRuRh2 trigonal pyramids, and edges with three OCuRu2Rh tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ru4+, and one Rh3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, one Ru4+, and two equivalent Rh3+ atoms to form distorted OLiRuRh2 trigonal pyramids that share corners with nine OCuRu2Rh tetrahedra, a cornercorner with one OLiRuRh2 trigonal pyramid, and an edgeedge with one OLiRuRh2 trigonal pyramid.