Materials Data on Sr4CaLaTl2(Cu2O7)2 by Materials Project

Abstract

Sr4CaLaTl2(Cu2O7)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.78 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.50 Å. Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.28 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.71 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two 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 second O2- site, O2- is bonded to four Sr2+, one Cu+2.25+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one La3+, and two equivalent Cu+2.25+ atoms.