Materials Data on Sr2TlCuO5 by Materials Project

Abstract

TlSr2CuO5 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmmm 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 2.61–2.70 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.87 Å) and two longer (2.45 Å) Cu–O bond lengths. 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 octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.65 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu3+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra and edges with twelve OSr4TlCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu3+ atoms.