DOI: 10.17188/1281208
title: Materials Data on Ba2Ca2Tl2Cu3O10 by Materials Project

description: Tl2Ba2Ca2Cu3O10 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.16 Å. In the second 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 2.74–3.16 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.94 Å) and three longer (1.95 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.07–2.44 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.07–2.44 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–65°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–71°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the fifth O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form distorted OCa4Cu2 octahedra that share corners with ten OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the tenth O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form distorted OCa4Cu2 octahedra that share corners with twelve OBa2Ca2Cu2 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–71°.