Materials Data on KLa7(CuO4)4 by Materials Project

Abstract

KLa7(CuO4)4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.82 Å. There are five 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 2.47–2.77 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 2.37–2.79 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 2.31–2.77 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 2.33–2.77 Å. In the fifth 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 2.23–2.75 Å. There are three inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–O bond distances ranging from 1.93–2.50 Å. In the second Cu+2.50+ site, Cu+2.50+ 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 1.88–2.43 Å. In the third Cu+2.50+ site, Cu+2.50+ 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 1.95–2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.50+ atom. In the second O2- site, O2- is bonded to five La3+ and one Cu+2.50+ atom to form distorted OLa5Cu octahedra that share corners with thirteen OLa5Cu octahedra and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.50+ atom. In the fourth O2- site, O2- is bonded to five La3+ and one Cu+2.50+ atom to form distorted OLa5Cu octahedra that share corners with twelve OLa4Cu2 octahedra, edges with four equivalent OKLa4Cu octahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. In the fifth O2- site, O2- is bonded to one K1+, four equivalent La3+, and one Cu+2.50+ atom to form distorted OKLa4Cu octahedra that share corners with thirteen OLa5Cu octahedra, edges with four equivalent OLa5Cu octahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three La3+, and one Cu+2.50+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three La3+, and two equivalent Cu+2.50+ atoms. In the eighth O2- site, O2- is bonded to four La3+ and two Cu+2.50+ atoms to form distorted OLa4Cu2 octahedra that share corners with eight OLa5Cu octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with seven OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–59°.