Materials Data on Sr4Ca2TlCu4PbO14 by Materials Project

Abstract

Sr4Ca2Cu4TlPbO14 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 2.64–2.74 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and one longer (2.22 Å) Cu–O bond lengths. In the second Cu+2.25+ site, 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 (1.90 Å) and one longer (2.32 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 PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.69 Å) Tl–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 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 (2.14 Å) and four longer (2.69 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+2.25+, and one Pb4+ atom to form distorted OSr4CuPb octahedra that share corners with thirteen OSr4CuPb octahedra, edges with four equivalent OSr2Tl2Pb2 octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+2.25+, and one Tl3+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Tl3+, and two equivalent Pb4+ atoms to form OSr2Tl2Pb2 octahedra that share corners with twelve OSr2Ca2Cu2 octahedra and edges with eight OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.