Materials Data on LiLa7(CuO7)2 by Materials Project

Abstract

LiLa7(CuO7)2 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 octahedra tilt angles range from 0–1°. There are a spread of Li–O bond distances ranging from 1.91–2.36 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 2.40–2.78 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 2.30–2.75 Å. In the third 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 2.34–2.73 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 2.36–2.75 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 2.37–2.81 Å. In the sixth 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 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 2.36–2.77 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 2.38–2.72 Å. There are five inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.83–2.42 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and a cornercorner with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.83–2.42 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.88–2.35 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.83–2.43 Å. In the fifth Cu3+ site, Cu3+ 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 (2.45 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 Cu3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the third O2- site, O2- is bonded to four La3+ and one Cu3+ atom to form distorted OLa4Cu square pyramids that share corners with four equivalent OLiLa5 octahedra and edges with two OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 45–52°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded to four La3+ and one Cu3+ atom to form distorted OLa4Cu square pyramids that share corners with two equivalent OLa5Cu octahedra, edges with three OLa4Cu square pyramids, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedral tilt angles are 55°. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded to four La3+ and one Cu3+ atom to form distorted OLa4Cu square pyramids that share corners with four equivalent OLiLa5 octahedra, edges with three OLa4Cu square pyramids, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 45–52°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded to four La3+ and one Cu3+ atom to form distorted OLa4Cu square pyramids that share corners with two equivalent OLa5Cu octahedra and edges with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 54°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu3+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with two OLiLa5 octahedra, corners with four OLa4Cu square pyramids, and an edgeedge with one OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. In the sixteenth O2- site, O2- is bonded to five La3+ and one Cu3+ atom to form distorted OLa5Cu octahedra that share corners with three OLiLa5 octahedra and corners with four OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 0–22°. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom.