Materials Data on Ba4CaTl4(Cu3O10)2 by Materials Project

Abstract

Ba4CaTl4(Cu3O10)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba4CaTl4(Cu3O10)2 sheet oriented in the (0, 0, 1) direction. 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 2.58–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.39 Å. In the third 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 2.63–2.86 Å. In the fourth 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 2.63–2.86 Å. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.57 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.97 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.98 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the sixth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.98 Å. There are four inequivalent Tl3+ sites. In the first 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 16°. There are a spread of Tl–O bond distances ranging from 2.04–2.85 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 16°. There are a spread of Tl–O bond distances ranging from 2.04–2.85 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted edge-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.03–2.85 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–2.85 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Cu3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Tl3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Tl3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form distorted corner-sharing OBa2Cu2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and five Tl3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Cu3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Cu3+ atoms.