Materials Data on Sr4TlCu2BiO10 by Materials Project

Abstract

Sr4Cu2TlBiO10 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.72 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one TlO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.87–2.54 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 BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.64 Å) Tl–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent BiO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.64 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with thirteen OSr4Cu2 octahedra, edges with four equivalent OSr2Tl2Bi2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Tl3+, and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OSr2Tl2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–45°.