Materials Data on SrLaTlCuO5 by Materials Project

Abstract

TlSrLaCuO5 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are five shorter (2.73 Å) and four longer (2.78 Å) Sr–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.76 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.91–2.42 Å. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Tl–O bond distances ranging from 2.09–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with four equivalent OSr4TlCu octahedra and edges with eight OSrLaTl4 octahedra. The corner-sharing octahedral tilt angles are 20°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Cu2+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to one Sr2+, one La3+, and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OSrLaTl4 octahedra. The corner-sharing octahedral tilt angles are 7°.