DOI: 10.17188/1728191
title: Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project

description: Tl2Ba2Ca3Cu4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–3.26 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.49 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.55 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.71 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a water-like geometry to two equivalent O2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.35–2.80 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, three Cu2+, and one O2- atom. The O–O bond length is 1.56 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Cu2+, and one O2- atom to form distorted OBa2Cu2O trigonal bipyramids that share corners with four equivalent OBa2Cu2O trigonal bipyramids and edges with four equivalent OBa2CaCu2 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with two equivalent OCa4Cu2 octahedra, corners with two equivalent OBa2CaCu2 square pyramids, and edges with two equivalent OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Cu2+, and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Cu2+, and two equivalent Tl3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom. In the ninth O2- site, O2- is bonded to two equivalent Ba2+, one Ca2+, and two equivalent Cu2+ atoms to form OBa2CaCu2 square pyramids that share corners with two equivalent OCa4Cu2 octahedra, corners with four equivalent OBa2CaCu2 square pyramids, and edges with four equivalent OBa2Cu2O trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–83°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cu2+, and one O2- atom. The O–O bond length is 1.46 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cu2+, and one O2- atom.