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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Sr2Y2Cu6O13 by Materials Project

Ba2Sr2Y2Cu6O13 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.02 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.90 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.46 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.31 Å. In the third Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrY(CuO2)4 by Materials Project

BaSrY(CuO2)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.95 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.28 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrY8(CuO5)4 by Materials Project

Ba3SrY8(CuO5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.29 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.30 Å. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.28–2.40 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.28–2.38 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.29–2.40 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.33–2.38 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. In the seventh Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. In the eighth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.30 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.31 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.30 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, two Y3+, and one Cu2+ atom to form distorted OBa2SrY2Cu octahedra that share corners with two equivalent OBa2SrY2Cu octahedra and edges with two equivalent OBaSr2Y2Cu octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to three Ba2+, two Y3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Y2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, two Y3+, and one Cu2+ atom to form distorted OBaSr2Y2Cu octahedra that share corners with two equivalent OBaSr2Y2Cu octahedra and edges with two equivalent OBa2SrY2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Y2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗