DOI: 10.17188/1716110
title: Materials Data on Ba11Cu4Bi9O29 by Materials Project

description: Ba11Cu4Bi9O29 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven 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 2.76–3.12 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 2.74–3.21 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, corners with two BiO5 square pyramids, a cornercorner with one BiO5 trigonal bipyramid, edges with two equivalent BaO6 octahedra, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–O bond distances ranging from 2.72–2.96 Å. In the fourth 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, a cornercorner with one BiO5 trigonal bipyramid, edges with two equivalent BaO6 octahedra, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ba–O bond distances ranging from 2.58–3.28 Å. In the fifth 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 2.73–2.97 Å. In the sixth 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 2.70–2.94 Å. In the seventh 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 2.53–3.22 Å. In the eighth 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 2.66–2.94 Å. In the ninth 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 2.75–3.32 Å. In the tenth 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 2.79–3.15 Å. In the eleventh 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 2.65–3.35 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent BiO6 pentagonal pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.64 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. There are nine inequivalent Bi+3.22+ sites. In the first Bi+3.22+ site, Bi+3.22+ 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 BiO5 square pyramids, and edges with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–O bond distances ranging from 2.09–2.66 Å. In the second Bi+3.22+ site, Bi+3.22+ 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 BiO5 square pyramids, and edges with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–O bond distances ranging from 2.08–2.65 Å. In the third Bi+3.22+ site, Bi+3.22+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.96 Å. In the fourth Bi+3.22+ site, Bi+3.22+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.04–2.89 Å. In the fifth Bi+3.22+ site, Bi+3.22+ 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, corners with three BiO5 trigonal bipyramids, edges with two equivalent BaO6 octahedra, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Bi–O bond distances ranging from 2.22–2.67 Å. In the sixth Bi+3.22+ site, Bi+3.22+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BaO6 octahedra, corners with three BiO5 square pyramids, corners with three BiO5 trigonal bipyramids, edges with two equivalent BaO6 octahedra, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Bi–O bond distances ranging from 2.26–2.67 Å. In the seventh Bi+3.22+ site, Bi+3.22+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BaO6 octahedra, corners with three BiO5 square pyramids, corners with two equivalent BiO5 trigonal bipyramids, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. In the eighth Bi+3.22+ site, Bi+3.22+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BaO6 octahedra, corners with three BiO5 square pyramids, corners with two equivalent BiO5 trigonal bipyramids, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Bi–O bond distances ranging from 2.08–2.79 Å. In the ninth Bi+3.22+ site, Bi+3.22+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BaO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 73°. There are a spread of Bi–O bond distances ranging from 2.16–2.87 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu+1.75+, and one Bi+3.22+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Cu+1.75+, and one Bi+3.22+ atom. In the third O2- site, O2- is bonded to three Ba2+ and one Bi+3.22+ atom to form distorted OBa3Bi tetrahedra that share a cornercorner with one OBaBi4 square pyramid, corners with two equivalent OBa3Bi tetrahedra, and edges with two equivalent OBa3Bi tetrahedra. In the fourth O2- site, O2- is bonded to three Ba2+ and one Bi+3.22+ atom to form distorted OBa3Bi tetrahedra that share a cornercorner with one OBaBi4 square pyramid, corners with two equivalent OBa3Bi tetrahedra, and edges with two equivalent OBa3Bi tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Bi+3.22+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Bi+3.22+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Cu+1.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Bi+3.22+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Bi+3.22+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Bi+3.22+ atom. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Cu+1.75+ atoms to form distorted OBa4Cu2 octahedra that share a cornercorner with one OBa4Cu2 octahedra, a cornercorner with one OBaBi4 square pyramid, an edgeedge with one OBa4Cu2 octahedra, and faces with three OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Cu+1.75+ atoms to form distorted OBa4Cu2 octahedra that share a cornercorner with one OBa4Cu2 octahedra, a cornercorner with one OBaBi4 square pyramid, an edgeedge with one OBa4Cu2 octahedra, and faces with three OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi+3.22+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi+3.22+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi+3.22+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and three Bi+3.22+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Cu+1.75+, and one Bi+3.22+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+1.75+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and four Bi+3.22+ atoms to form OBaBi4 square pyramids that share corners with two equivalent OBa4Cu2 octahedra, corners with two equivalent OBaBi4 square pyramids, and a cornercorner with one OBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the twentieth O2- site, O2- is bonded to one Ba2+ and four Bi+3.22+ atoms to form OBaBi4 square pyramids that share corners with two equivalent OBa4Cu2 octahedra, corners with two equivalent OBaBi4 square pyramids, and a cornercorner with one OBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+3.22+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Bi+3.22+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Bi+3.22+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Bi+3.22+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu+1.75+, and one Bi+3.22+ atom.