Materials Data on La20Cu9O40 by Materials Project

Abstract

La20Cu9O40 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten 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 2.30–3.04 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 2.33–3.02 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 2.33–3.04 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 2.38–3.05 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 2.39–2.76 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 2.31–3.02 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 2.34–2.97 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 2.31–3.03 Å. In the ninth 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 2.30–3.02 Å. In the tenth 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 2.38–3.05 Å. There are five inequivalent Cu+2.22+ sites. In the first Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.91–2.42 Å. In the second Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the third Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.85–2.46 Å. In the fourth Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–O bond distances ranging from 1.86–2.45 Å. In the fifth Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (1.90 Å) and two longer (2.44 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+2.22+ atoms to form distorted OLa4Cu2 octahedra that share a cornercorner with one OLa4Cu2 octahedra, a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.22+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the seventh O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form a mixture of distorted corner, edge, and face-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+2.22+ atoms to form distorted OLa4Cu2 octahedra that share a cornercorner with one OLa4Cu2 octahedra, a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four La3+ and one Cu+2.22+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu2 octahedra, edges with two OLa4Cu2 octahedra, edges with two equivalent OLa4Cu square pyramids, and faces with two OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form a mixture of distorted corner, edge, and face-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+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedral tilt angles are 1°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the eighteenth O2- site, O2- is bonded to four La3+ and one Cu+2.22+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu2 octahedra, edges with two OLa4Cu2 octahedra, edges with two equivalent OLa4Cu square pyramids, and faces with two OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom.