Materials Data on Sr19Cu19O41 by Materials Project

Sr19Cu19O41 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.66 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.66 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.66 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.66 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.73 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.78 Å. In the eighth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.71 Å. In the ninth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.72 Å. In the tenth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.67 Å) and two longer (2.78 Å) Sr–O bond lengths. There are ten inequivalent Cu+2.32+ sites. In the first Cu+2.32+ site, Cu+2.32+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+2.32+ site, Cu+2.32+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the third Cu+2.32+ site, Cu+2.32+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. In the fourth Cu+2.32+ site, Cu+2.32+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. In the fifth Cu+2.32+ site, Cu+2.32+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. In the sixth Cu+2.32+ site, Cu+2.32+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.92 Å) Cu–O bond length. In the seventh Cu+2.32+ site, Cu+2.32+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Cu–O bond length. In the eighth Cu+2.32+ site, Cu+2.32+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.78 Å) and four longer (2.14 Å) Cu–O bond length. In the ninth Cu+2.32+ site, Cu+2.32+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.78–2.14 Å. In the tenth Cu+2.32+ site, Cu+2.32+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second O2- site, O2- is bonded to four Sr2+ and two Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu+2.32+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu+2.32+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Cu+2.32+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.