Materials Data on Sr8Y4Cu11CO28 by Materials Project

Abstract

Sr8Y4Cu11CO28 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.06 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 2.59–3.04 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 2.61–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.49 Å. There are seven inequivalent Cu+2.18+ sites. In the first Cu+2.18+ site, Cu+2.18+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the second Cu+2.18+ site, Cu+2.18+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the third Cu+2.18+ site, Cu+2.18+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu+2.18+ site, Cu+2.18+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.15 Å. In the fifth Cu+2.18+ site, Cu+2.18+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.17 Å. In the sixth Cu+2.18+ site, Cu+2.18+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.94 Å) Cu–O bond length. In the seventh Cu+2.18+ site, Cu+2.18+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with four OSr4Cu2 octahedra, edges with two equivalent OSr2Y2Cu2 octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 7–66°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu+2.18+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Cu+2.18+ atoms to form a mixture of distorted edge and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one C4+ atom.