DOI: 10.17188/1693094
title: Materials Data on Ba3Sr5Tl5Cu3O19 by Materials Project

description: Ba3Sr5Cu3Tl5O19 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.76–2.87 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 2.72–2.89 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 2.73–2.90 Å. There are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.51 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one TlO5 trigonal bipyramid, and corners with two equivalent TlO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–O bond distances ranging from 1.89–2.67 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.54 Å. There are five inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.42 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded to four O2- atoms to form distorted TlO4 trigonal pyramids that share corners with two equivalent CuO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent TlO4 trigonal pyramids, and an edgeedge with one TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are two shorter (2.10 Å) and two longer (2.42 Å) Tl–O bond lengths. In the third Tl3+ site, Tl3+ is bonded to five O2- atoms to form TlO5 trigonal bipyramids that share a cornercorner with one CuO6 octahedra and corners with four TlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tl–O bond distances ranging from 2.22–2.39 Å. In the fourth Tl3+ site, Tl3+ is bonded to five O2- atoms to form corner-sharing TlO5 trigonal bipyramids. There are a spread of Tl–O bond distances ranging from 2.23–2.39 Å. In the fifth Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with two equivalent TlO4 trigonal pyramids, edges with two equivalent TlO6 octahedra, and an edgeedge with one TlO4 trigonal pyramid. There are a spread of Tl–O bond distances ranging from 2.04–2.85 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Cu+2.33+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Cu+2.33+, and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Cu+2.33+, and one Tl3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+2.33+, and one Tl3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Sr2+, and two equivalent Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded to one Ba2+, one Sr2+, and four Tl3+ atoms to form OBaSrTl4 octahedra that share corners with six OBa2Tl4 octahedra and edges with three OBaSrTl4 octahedra. The corner-sharing octahedra tilt angles range from 2–46°. In the tenth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 2–44°. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBaSrTl4 octahedra and edges with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with six OBa2Tl4 octahedra and edges with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Tl3+ atoms to form OSr4Tl2 octahedra that share corners with six OSr4Tl2 octahedra, edges with two equivalent OSr4Tl2 octahedra, and faces with two OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 18–58°. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Tl3+ atoms to form OSr4Tl2 octahedra that share corners with six OSr4Tl2 octahedra, edges with two equivalent OSr4Tl2 octahedra, and faces with two OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 18–58°. In the fifteenth O2- site, O2- is bonded to four Sr2+, one Cu+2.33+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with five OBa2Sr2Cu2 octahedra, edges with two equivalent OSr4TlCu octahedra, and faces with two OSr4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the sixteenth O2- site, O2- is bonded to four Sr2+, one Cu+2.33+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with five OBa4Cu2 octahedra, edges with two equivalent OSr4TlCu octahedra, and faces with two OSr4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two equivalent Tl3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two equivalent Tl3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two equivalent Cu+2.33+ atoms.