DOI: 10.17188/1677848
title: Materials Data on Ba8Ca8Tl7(Cu4O13)3 by Materials Project

description: Ba8Ca8Tl7(Cu4O13)3 crystallizes in the tetragonal I4/mmm 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 2.72–2.95 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 2.77–3.00 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 2.77–2.99 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 2.80–3.17 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.60 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.52 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.53 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.54 Å) Ca–O bond lengths. There are six inequivalent Cu+2.08+ sites. In the first Cu+2.08+ site, Cu+2.08+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.95 Å) and one longer (2.76 Å) Cu–O bond lengths. In the second Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu+2.08+ site, Cu+2.08+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.75 Å) Cu–O bond lengths. In the fourth Cu+2.08+ site, Cu+2.08+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.74 Å) Cu–O bond lengths. In the fifth Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the sixth Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.75 Å) Tl–O bond lengths. 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 2.03–2.75 Å. In the third 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 2.04–2.75 Å. In the fourth 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 10°. There are a spread of Tl–O bond distances ranging from 2.06–2.76 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.08+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.08+ atoms. In the fourth O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.08+ atoms to form distorted OCa4Cu2 octahedra that share corners with eight OBa2Ca2Cu2 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.08+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.08+, and one Tl3+ atom. In the seventh O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form distorted OBaTl5 octahedra that share corners with eight OBa2Ca2Cu2 octahedra and edges with eight OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. In the eighth O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.08+, and one Tl3+ atom. In the tenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.08+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.08+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the twelfth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.08+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the fourteenth O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 10–44°.