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DOE OSTI2020

Materials Data on Na3(CuO2)2 by Materials Project

Na3Cu2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.44 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ 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. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.50+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form distorted ONa4Cu2 trigonal bipyramids that share a cornercorner with one ONa4Cu2 octahedra, corners with two equivalent ONa4Cu2 trigonal bipyramids, edges with three equivalent ONa4Cu2 octahedra, and edges with three equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa4Cu2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4(CuO2)5 by Materials Project

Ca4Cu5O10 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.42 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb(CuO2)4 by Materials Project

Li3Nb(CuO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are four shorter (2.15 Å) and two longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are four shorter (2.12 Å) and two longer (2.70 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent NbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.18 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb5+, and two equivalent Cu2+ atoms to form distorted OLi3NbCu2 octahedra that share corners with six equivalent OLi3NbCu2 octahedra and edges with eight equivalent OLi2NbCu3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu2+ atoms to form distorted OLi2NbCu3 octahedra that share corners with six equivalent OLi2NbCu3 octahedra and edges with eight OLi3NbCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu2+ atoms.

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 Ca5(CuO2)6 by Materials Project

Ca5(CuO2)6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.41 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.83 Å. There are eight 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 (1.97 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. In the fourth 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 (1.89 Å) Cu–O bond length. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.90 Å) and three longer (1.91 Å) Cu–O bond length. In the seventh Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. In the eighth 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 (1.89 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and two Cu+2.33+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with three OCa3Cu2 square pyramids, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa2Cu2 trigonal pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded to three Ca2+ and two Cu+2.33+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with three OCa3Cu2 square pyramids, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa2Cu2 trigonal pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, a cornercorner with one OCa2Cu2 trigonal pyramid, edges with two OCa3Cu2 square pyramids, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, a cornercorner with one OCa2Cu2 trigonal pyramid, edges with two OCa3Cu2 square pyramids, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4NdY(CuO2)8 by Materials Project

Ba4NdY(CuO2)8 crystallizes in the orthorhombic Pmmm 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 2.79–3.03 Å. In the second 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 2.79–2.99 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.48 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 Å. There are four 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 four shorter (1.98 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second 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 1.97–2.27 Å. In the third 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 1.85–1.97 Å. In the fourth 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 1.84–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three 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 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.25+ atoms. In the fifth 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 sixth 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 seventh 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 eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa2Cu3O5 by Materials Project

Ba2Ca4(CuO2)5Cu crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one cuprum molecule and one Ba2Ca4(CuO2)5 sheet oriented in the (0, 0, 1) direction. In the Ba2Ca4(CuO2)5 sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.61 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Ca–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+1.33+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with eight OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Pr2Y(CuO2)12 by Materials Project

Ba6Pr2Y(CuO2)12 crystallizes in the monoclinic C2/m 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 2.78–3.05 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 2.78–3.08 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.51 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. There are four inequivalent Cu+2.08+ sites. In the first Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. In the second Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.32 Å. In the third Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.96 Å. In the fourth Cu+2.08+ site, Cu+2.08+ 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 Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.08+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.08+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Cu+2.08+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12(CuO2)7 by Materials Project

Na12(CuO2)7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.69 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. There are four inequivalent Cu+2.29+ sites. In the first 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 1.89–1.92 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.29+ atoms to form ONa3Cu2 trigonal bipyramids that share corners with four ONa4Cu2 octahedra, a cornercorner with one ONa3Cu2 trigonal bipyramid, an edgeedge with one ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–49°. In the second O2- site, O2- is bonded to three Na1+ and two Cu+2.29+ atoms to form distorted ONa3Cu2 trigonal bipyramids that share corners with two equivalent ONa4Cu2 octahedra, corners with three ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–55°. In the third O2- site, O2- is bonded to four Na1+ and two Cu+2.29+ atoms to form distorted ONa4Cu2 octahedra that share corners with four ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two ONa3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Cu+2.29+ atoms to form edge-sharing ONa4Cu2 octahedra. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Cu+2.29+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.29+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu+2.29+ atoms. In the eighth O2- site, O2- is bonded to four Na1+ and two Cu+2.29+ atoms to form ONa4Cu2 octahedra that share corners with two equivalent ONa3Cu2 trigonal bipyramids, edges with three ONa4Cu2 octahedra, and an edgeedge with one ONa3Cu2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4PrY(CuO2)8 by Materials Project

Ba4PrY(CuO2)8 crystallizes in the monoclinic P2/m 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 2.78–3.03 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 2.78–3.06 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. 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 four inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the second Cu+2.12+ site, Cu+2.12+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the third Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.12+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.12+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.12+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.12+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two Cu+2.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10PrY4(CuO2)20 by Materials Project

Ba10PrY4(CuO2)20 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three 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 2.77–3.02 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 2.77–3.05 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.51 Å) Pr–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.42 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.41 Å) and six longer (2.42 Å) Y–O bond lengths. There are six 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 1.95–2.30 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 1.96–2.30 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 1.97–2.28 Å. In the fourth 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 1.85–1.95 Å. In the fifth 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 1.86–1.96 Å. In the sixth 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 1.85–1.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent 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 equivalent Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the fourth 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 octahedral tilt angles are 11°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the sixth 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 10–11°. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.20+ 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+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Pr2Y(CuO2)12 by Materials Project

Ba6Pr2Y(CuO2)12 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 distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 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 2.77–3.05 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 2.77–3.05 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Pr–O bond lengths. 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 six inequivalent Cu+2.08+ sites. In the first Cu+2.08+ site, Cu+2.08+ 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. In the second Cu+2.08+ site, Cu+2.08+ 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. In the third Cu+2.08+ site, Cu+2.08+ 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. In the fourth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the fifth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the sixth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Cu+2.08+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Cu+2.08+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr4+, and two Cu+2.08+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr4+, and two Cu+2.08+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(CuO2)3 by Materials Project

Li5(CuO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. There are three 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 are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the second 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 1.88–1.92 Å. In the third 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 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with four OLi3Cu2 square pyramids, corners with two equivalent OLi3Cu2 trigonal bipyramids, edges with three OLi4Cu2 octahedra, and an edgeedge with one OLi3Cu2 square pyramid. The corner-sharing octahedral tilt angles are 44°. In the second O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form distorted OLi3Cu2 square pyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with four OLi3Cu2 trigonal bipyramids, edges with three OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and an edgeedge with one OLi3Cu2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the third O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form distorted OLi3Cu2 square pyramids that share corners with two OLi4Cu2 octahedra, corners with three OLi3Cu2 trigonal bipyramids, edges with two OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–42°. In the fourth O2- site, O2- is bonded to four Li1+ and two Cu+2.33+ atoms to form OLi4Cu2 octahedra that share a cornercorner with one OLi4Cu2 octahedra, a cornercorner with one OLi3Cu2 square pyramid, corners with two OLi3Cu2 trigonal bipyramids, edges with two equivalent OLi4Cu2 octahedra, edges with three OLi3Cu2 square pyramids, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form OLi3Cu2 trigonal bipyramids that share corners with two OLi4Cu2 octahedra, corners with three OLi3Cu2 square pyramids, corners with two equivalent OLi3Cu2 trigonal bipyramids, edges with two OLi4Cu2 octahedra, and edges with two OLi3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 4–43°. In the sixth O2- site, O2- is bonded to four Li1+ and two Cu+2.33+ atoms to form distorted OLi4Cu2 octahedra that share a cornercorner with one OLi4Cu2 octahedra, corners with two OLi3Cu2 square pyramids, a cornercorner with one OLi3Cu2 trigonal bipyramid, edges with two equivalent OLi4Cu2 octahedra, edges with two OLi3Cu2 square pyramids, and edges with three OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nd2Y(CuO2)12 by Materials Project

Ba6Nd2Y(CuO2)12 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three 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 2.78–3.05 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 2.78–3.05 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 2.78–3.04 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.50 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. There are six 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 1.85–1.97 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 1.84–1.97 Å. In the third 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 1.85–1.97 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 1.96–2.27 Å. In the fifth 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 1.97–2.26 Å. In the sixth 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 1.96–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Nd3+, one Y3+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Nd3+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Nd3+, one Y3+, and two equivalent Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the eighth O2- site, O2- is bonded to four 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 ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.25+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.25+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗