Materials Data on Ba4Tl2Cu2HgO10 by Materials Project

Abstract

Ba4Cu2HgTl2O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.94 Å) Ba–O bond lengths. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.96 Å) and one longer (2.76 Å) Cu–O bond lengths. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.02 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tl–O bond distances ranging from 2.03–2.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–45°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form distorted OBaTl5 octahedra that share corners with eight OBa4Cu2 octahedra and edges with eight equivalent OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom.