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DOE OSTI2020

Materials Data on Ba2Y(CuO2)4 by Materials Project

YBa2Cu4O8 crystallizes in the orthorhombic Cmmm 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 2.76–3.12 Å. Y3+ is bonded in a distorted q6 geometry to two equivalent Cu+2.25+ and eight O2- atoms. Both Y–Cu bond lengths are 2.42 Å. There are four shorter (2.56 Å) and four longer (2.57 Å) Y–O bond lengths. There are two 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 1.87–1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a 5-coordinate geometry to one Y3+ and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.07 Å. There are four 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 17°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 2-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 distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCu3O7 by Materials Project

YBa2Cu3O7 crystallizes in the orthorhombic Pmmm 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 2.76–3.06 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Y–O bond lengths. There are two 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 1.95–2.30 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. 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, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y2Cu6O13 by Materials Project

Ba4Y2Cu6O13 crystallizes in the orthorhombic Pmmm 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 2.73–3.03 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 2.41–2.43 Å. There are four 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 1.94–2.52 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 1.95–2.41 Å. In the third Cu2+ site, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.79 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y(CuO2)3 by Materials Project

YBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (2.91 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.43 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.95 Å) and one longer (2.79 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY2CuO5 by Materials Project

Y2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.31 Å. There are two 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 four equivalent YO7 pentagonal bipyramids, edges with three equivalent 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 2.31–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five equivalent 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. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent 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 2.00–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Y3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Y2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y(CuO3)3 by Materials Project

YBa4Cu3O9 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.90 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.09 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y(Cu2O3)2 by Materials Project

Ba2Y(Cu2O3)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.10 Å. Y3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.36 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.13 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.25+ atoms to form distorted OBa4Cu2 octahedra that share corners with four equivalent OBa4Cu2 octahedra, corners with five equivalent OBa2Cu3 trigonal bipyramids, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Cu+1.25+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with five equivalent OBa4Cu2 octahedra, corners with four equivalent OBa2Cu3 trigonal bipyramids, edges with two equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y(CuO2)4 by Materials Project

YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.05 Å. Y3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 2.18 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.16 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 1.87–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form distorted OBa4Cu2 octahedra that share corners with four equivalent OBa4Cu2 octahedra, corners with four equivalent OBa2YCu2 trigonal bipyramids, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2YCu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, one Y3+, and two equivalent Cu+2.25+ atoms to form distorted OBa2YCu2 trigonal bipyramids that share corners with four equivalent OBa4Cu2 octahedra, corners with five equivalent OBa2YCu2 trigonal bipyramids, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y(CuO2)4 by Materials Project

YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent Cu+2.25+ sites. In the first 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 1.96–2.31 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 1.85–1.96 Å. There are four 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 11°. In the second 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 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 distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y2Cu5O14 by Materials Project

Ba4Y2Cu5O14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 2.81–3.15 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 2.77–3.07 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 2.34–2.52 Å. There are five inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.95 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.95 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.46 Å) Cu–O bond lengths. In the fifth Cu+2.80+ site, Cu+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.84 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu+2.80+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+2.80+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.80+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu+2.80+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Cu+2.80+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu+2.80+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.80+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.80+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Cu+2.80+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Y7(Cu10O21)2 by Materials Project

Ba14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.49 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fifth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the sixth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventh Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. In the eighth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.67 Å. In the ninth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. In the tenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.65 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the sixteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventeenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the eighteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.57 Å) Cu–O bond lengths. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twentieth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fourth O site, O is bonded in a distorted octahedral geometry to four Ba and two Cu atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded in a distorted octahedral geometry to two Ba, two Y, and two Cu atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to four Ba and one Cu atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y5(CuO5)3 by Materials Project

Ba3Y5(CuO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.40 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.33 Å. There are five 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 two equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, an edgeedge with one CuO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, an edgeedge with one CuO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.55 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.65 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with three CuO5 trigonal bipyramids, edges with two YO7 pentagonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.23–2.49 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, edges with two YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.85–2.48 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent YO7 pentagonal bipyramids and edges with two YO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.44 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.83–2.44 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Y3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Y3+, and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Cu3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, one Y3+, and one Cu3+ atom to form distorted OBa3YCu trigonal bipyramids that share a cornercorner with one OBa3Y2Cu octahedra and an edgeedge with one OBa3YCu trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. In the fourteenth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Cu3+ atom to form distorted OBa3Y2Cu octahedra that share a cornercorner with one OBa3YCu trigonal bipyramid and an edgeedge with one OBa3Y2Cu octahedra. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y(CuO2)3 by Materials Project

YBa2Cu3O6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two 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 2.76–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.76 Å) and two longer (3.19 Å) Ba–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.50 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.09 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Y5Cu15O34 by Materials Project

Ba10Y5Cu15O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.78–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 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 2.76–3.08 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 2.76–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are three 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 2.41–2.44 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 2.41–2.44 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Y–O bond lengths. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.45 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.96 Å) Cu–O bond length. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.99 Å. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Y3Cu9O20 by Materials Project

Ba6Y3Cu9O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 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 2.77–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 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 2.40–2.44 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 2.40–2.44 Å. There are five inequivalent Cu+2.11+ sites. In the first Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. In the second Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.43 Å. In the third Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.33 Å. In the fourth Cu+2.11+ site, Cu+2.11+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. In the fifth Cu+2.11+ site, Cu+2.11+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.11+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.11+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.11+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.11+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.11+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Y5Cu15O32 by Materials Project

Ba10Y5Cu15O32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. There are three 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 2.41–2.44 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 2.40–2.44 Å. In the third 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 2.42–2.44 Å. There are eight inequivalent Cu+1.93+ sites. In the first Cu+1.93+ site, Cu+1.93+ 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 1.94–2.56 Å. In the second Cu+1.93+ site, Cu+1.93+ 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 1.95–2.55 Å. In the third Cu+1.93+ site, Cu+1.93+ 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 1.95–2.55 Å. In the fourth Cu+1.93+ site, Cu+1.93+ 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 1.94–2.56 Å. In the fifth Cu+1.93+ site, Cu+1.93+ 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 1.95–2.56 Å. In the sixth Cu+1.93+ site, Cu+1.93+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. In the seventh Cu+1.93+ site, Cu+1.93+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. In the eighth Cu+1.93+ site, Cu+1.93+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+1.93+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+1.93+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+1.93+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y2Cu7O15 by Materials Project

Y2Ba4Cu7O15 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 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 2.76–3.03 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 2.40–2.44 Å. There are four inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.29+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.29+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.29+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.29+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.29+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Y5(Cu5O11)3 by Materials Project

Ba10Y5(Cu5O11)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.00 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 2.77–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.00 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. There are three 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 2.40–2.44 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 2.40–2.45 Å. In the third 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 2.40–2.44 Å. There are eight inequivalent Cu+2.07+ sites. In the first Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.37 Å. In the second Cu+2.07+ site, Cu+2.07+ 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 1.94–2.48 Å. In the third Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the fourth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. In the fifth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the sixth Cu+2.07+ site, Cu+2.07+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the seventh Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.91 Å) Cu–O bond length. In the eighth Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.07+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu+2.07+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.07+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.07+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.07+ atoms.

36 MATERIALS SCIENCE↗