Materials Data on Ba4Tl4Cu2O11 by Materials Project

Ba4Cu2Tl4O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four 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 2.81–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.98 Å. In the third 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 2.74–3.12 Å. In the fourth 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 2.80–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.98 Å) and one longer (2.71 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.98 Å) and one longer (2.74 Å) Cu–O bond lengths. There are four inequivalent Tl+2.50+ sites. In the first Tl+2.50+ site, Tl+2.50+ is bonded to five O2- atoms to form distorted corner-sharing TlO5 square pyramids. There are a spread of Tl–O bond distances ranging from 2.16–3.08 Å. In the second Tl+2.50+ site, Tl+2.50+ is bonded in a distorted T-shaped geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–3.21 Å. In the third Tl+2.50+ site, Tl+2.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–2.80 Å. In the fourth Tl+2.50+ site, Tl+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu2+, and one Tl+2.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl+2.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu2+, and one Tl+2.50+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and four Tl+2.50+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl+2.50+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl+2.50+ atoms.