DOI: 10.17188/1302649
title: Materials Data on LiLa20Cu9O40 by Materials Project

description: LiLa20Cu9O40 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 octahedral tilt angles are 6°. There are four shorter (1.94 Å) and two longer (2.39 Å) Li–O bond lengths. There are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.10 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.76 Å. In the seventh 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 2.32–3.03 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.75 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.09 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. There are five inequivalent Cu+2.11+ sites. In the first Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.92–2.45 Å. In the second Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.91–2.45 Å. In the third Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.47 Å. In the fourth Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the fifth Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.91 Å) and two longer (2.46 Å) Cu–O bond lengths. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. 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 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the seventh O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLiLa4Cu octahedra, edges with two OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.11+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.11+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.11+ atom to form distorted OLiLa4Cu octahedra that share corners with two OLiLa4Cu octahedra, edges with two OLa4Cu2 octahedra, and faces with four OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.11+ atom.