Materials Data on La8Cu3O16 by Materials Project

Abstract

La8Cu3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 2.32–2.79 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 2.35–2.84 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 2.34–2.78 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 2.35–2.86 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 2.35–2.86 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 2.35–2.83 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 2.35–2.94 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 2.34–2.94 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–O bond distances ranging from 1.83–2.41 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.84–2.40 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.84–2.40 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.83–2.41 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the third O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share edges with two equivalent OLa4Cu square pyramids and faces with two OLa4Cu2 octahedra. In the fourth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and edges with two equivalent OLa4Cu square pyramids. 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+2.67+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the eighth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share edges with two equivalent OLa4Cu square pyramids and faces with two OLa4Cu2 octahedra. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+2.67+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two OLa4Cu square pyramids, and faces with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+2.67+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two OLa4Cu square pyramids, and faces with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu+2.67+ atoms. In the fifteenth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and edges with two equivalent OLa4Cu square pyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom.