Materials Data on Ba3SrTl2Cu2HgO10 by Materials Project

Abstract

Ba3SrCu2HgTl2O10 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three 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 2.76–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.92 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (2.92 Å) Ba–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.09 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted 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 (1.95 Å) and one longer (2.51 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.95 Å) and one longer (2.69 Å) Cu–O bond lengths. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Hg–O bond lengths. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.05–2.77 Å. In the second Tl3+ site, 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 2.04–2.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and five Tl3+ atoms to form a mixture of distorted edge and corner-sharing OSrTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–48°. In the second O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form distorted OBaTl5 octahedra that share corners with eight OBa4Cu2 octahedra and edges with eight OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu2+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with four OSrTl5 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. In the sixth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–45°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Tl3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom.