DOI: 10.17188/1684105
title: Materials Data on Ba6YCu3O11 by Materials Project

description: YBa6Cu3O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.94 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 2.75–2.92 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 2.72–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted face-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.66–2.91 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.94 Å. Y3+ is bonded to six O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Y–O bond distances ranging from 2.07–2.34 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.03 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.09 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.29 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Cu+2.33+ atom to form distorted OBa5Cu octahedra that share corners with nine OBa5Cu octahedra, edges with eight OBa5Cu octahedra, and faces with two OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five Ba2+ and one Cu+2.33+ atom to form distorted OBa5Cu octahedra that share corners with eight OBa5Cu octahedra, edges with eight OBa5Cu octahedra, and faces with two OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the third O2- site, O2- is bonded to five Ba2+ and one Cu+2.33+ atom to form distorted OBa5Cu octahedra that share corners with seven OBa5Y octahedra and edges with eight OBa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fourth O2- site, O2- is bonded to five Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OBa5Y octahedra. The corner-sharing octahedra tilt angles range from 8–48°. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with six OBa5Cu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with two OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Cu+2.33+ atom. In the seventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with ten OBa5Cu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with three OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with ten OBa5Cu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with three OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Cu+2.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Cu+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Y3+ atoms.