Materials Data on Ba2Tl2Zn3(CuO3)4 by Materials Project

Abstract

Ba2Zn3Tl2(CuO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.49 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zn–O bond lengths are 2.40 Å. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.07–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Cu2+, and two equivalent Zn2+ atoms to form distorted OBa2Zn2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Zn2Cu2 octahedra, and faces with four equivalent OBa2Zn2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the second O2- site, O2- is bonded to two equivalent Cu2+ and four Zn2+ atoms to form distorted OZn4Cu2 octahedra that share corners with fourteen OBa2Zn2Cu2 octahedra, edges with four OBa2Zn2Cu2 octahedra, and faces with four equivalent OZn4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.