DOI: 10.17188/1723495
title: Materials Data on Ba11Cu5Bi8O29 by Materials Project

description: Ba11Cu5Bi8O29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 2.73–3.17 Å. In the second 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 2.69–2.93 Å. In the third 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 2.52–3.24 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 2.75–3.21 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two BiO5 square pyramids, edges with two equivalent BaO6 octahedra, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ba–O bond distances ranging from 2.63–3.21 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Ba–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.40 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to six O2- atoms. There are four shorter (1.92 Å) and two longer (2.84 Å) Cu–O bond lengths. 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 1.94–2.14 Å. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.00 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to five O2- atoms to form BiO5 square pyramids that share a cornercorner with one BaO6 octahedra, corners with three BiO5 square pyramids, edges with two equivalent BaO6 octahedra, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Bi–O bond distances ranging from 2.25–2.67 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.03–2.90 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded to five O2- atoms to form BiO5 square pyramids that share a cornercorner with one BaO6 octahedra, corners with three BiO5 square pyramids, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–O bond distances ranging from 2.08–2.73 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+ and four Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+3.25+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ba2+ and one Bi+3.25+ atom to form distorted OBa3Bi tetrahedra that share a cornercorner with one OBaBi4 square pyramid, corners with two equivalent OBa3Bi tetrahedra, corners with three equivalent OBa2Bi3 trigonal bipyramids, and edges with two equivalent OBa3Bi tetrahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Cu2+, and one Bi+3.25+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Bi+3.25+ atoms. In the eighth O2- site, O2- is bonded to two Ba2+ and three Bi+3.25+ atoms to form distorted OBa2Bi3 trigonal bipyramids that share a cornercorner with one OBa4Cu2 octahedra, a cornercorner with one OBaBi4 square pyramid, corners with three equivalent OBa3Bi tetrahedra, and corners with two equivalent OBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 80°. In the ninth O2- site, O2- is bonded to one Ba2+ and four Bi+3.25+ atoms to form OBaBi4 square pyramids that share corners with two equivalent OBaBi4 square pyramids, a cornercorner with one OBa3Bi tetrahedra, and a cornercorner with one OBa2Bi3 trigonal bipyramid. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Bi+3.25+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu2+, and one Bi+3.25+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent OBa4Cu2 octahedra and corners with two equivalent OBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°.