Materials Data on LiLa8Cu3O16 by Materials Project

Abstract

LiLa8Cu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (1.94 Å) and two longer (2.39 Å) Li–O bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.89 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (1.92 Å) and two longer (2.38 Å) Cu–O bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–O bond distances ranging from 1.86–2.45 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.86–2.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.33+ atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent OLiLa4Cu octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two equivalent OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two equivalent OLiLa4Cu octahedra, and faces with four OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.33+ atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent OLiLa4Cu octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with four OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom.