DOI: 10.17188/1748906
title: Materials Data on Ba8Sr2Sm5(Cu3O7)5 by Materials Project

description: Ba8Sr2Sm5(Cu3O7)5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. There are two inequivalent Sr2+ sites. In the first 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 2.76–3.00 Å. In the second 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 2.76–3.00 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.46 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.46 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.44 Å) and six longer (2.46 Å) Sm–O bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.47 Å. There are thirteen inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.21 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.25 Å. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. In the seventh Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.14 Å. In the eighth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.14 Å. In the ninth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the tenth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the eleventh Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the twelfth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the thirteenth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. The O–Cu bond length is 2.22 Å. In the eighth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the tenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the eleventh O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the twelfth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourteenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OBa4Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. Both O–Sm bond lengths are 2.44 Å. Both O–Cu bond lengths are 1.99 Å. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. Both O–Sm bond lengths are 2.46 Å. Both O–Cu bond lengths are 1.95 Å. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms.