DOI: 10.17188/1281551
title: Materials Data on Sr10Cu5Bi10O29 by Materials Project

description: Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first 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 2.55–2.97 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 2.54–2.98 Å. In the third 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 2.63–2.98 Å. In the fourth 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 2.56–3.03 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 2.48–2.94 Å. In the sixth 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 2.63–2.95 Å. In the seventh 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 2.61–2.97 Å. In the eighth 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 2.62–2.94 Å. In the ninth 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 2.56–3.17 Å. In the tenth 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 2.62–2.94 Å. In the eleventh 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 2.52–2.86 Å. In the twelfth 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 2.64–2.94 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the fourteenth 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 2.56–2.97 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the sixteenth 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 2.60–2.96 Å. In the seventeenth 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 2.60–2.98 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.23 Å. In the nineteenth 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 2.49–3.16 Å. In the twentieth 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 2.62–2.96 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.92–2.75 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.91–2.72 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.72 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.17 Å. In the third Bi3+ site, Bi3+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.18 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.94 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.82 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.67 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.54 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.91 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.77 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.53 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.06 Å) and two longer (2.16 Å) Bi–O bond lengths. In the seventeenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.72 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.80 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.83 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded to fo