Materials Data on Li3La14(CuO7)4 by Materials Project

Abstract

Li3La14(CuO7)4 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, 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 0°. There are a spread of Li–O bond distances ranging from 1.91–2.37 Å. In the second Li1+ site, 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 0°. There are a spread of Li–O bond distances ranging from 1.91–2.37 Å. In the third Li1+ site, 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 0°. There are a spread of Li–O bond distances ranging from 1.90–2.37 Å. There are eight 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 2.39–2.73 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 2.30–2.74 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 2.32–2.73 Å. In the fourth 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 2.33–2.74 Å. In the fifth 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 2.37–2.75 Å. In the sixth 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 2.39–2.73 Å. In the seventh 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 2.32–2.74 Å. In the eighth 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 2.39–2.72 Å. There are five inequivalent Cu+2.75+ sites. In the first Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. In the second Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. In the third Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.36 Å) Cu–O bond lengths. In the fourth Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.44 Å) Cu–O bond lengths. In the fifth Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.45 Å) Cu–O bond lengths. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the fifth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLa4Cu2 octahedra and edges with two OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ and two Cu+2.75+ atoms to form a mixture of distorted face and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Cu+2.75+ atoms to form a mixture of distorted face and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the sixteenth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLa4Cu2 octahedra and edges with two OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the seventeenth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLa4Cu2 octahedra and edges with two OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the eighteenth O2- site, O2- is bonded to five La3+ and one Cu+2.75+ atom to form distorted OLa5Cu octahedra that share corners with five OLiLa5 octahedra, edges with two equivalent OLiLa5 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom.