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DOE OSTI2020

Materials Data on Ba2Eu(CuO2)4 by Materials Project

Ba2Eu(CuO2)4 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 2.77–3.04 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Eu–O bond lengths are 2.47 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 1.95–2.31 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 1.85–1.95 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 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr(CuO2)2 by Materials Project

BaSr(CuO2)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.79 Å. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.63 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa(CuO2)2 by Materials Project

SrCa(CuO2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with four equivalent CaO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.42–2.65 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with four equivalent SrO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.64 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Cu2+ atoms to form OSr2Cu3 trigonal bipyramids that share corners with seven OSrCa4Cu octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu3 trigonal bipyramids, and faces with two equivalent OSr4CaCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form OCa2Cu3 trigonal bipyramids that share corners with seven OSrCa4Cu octahedra, corners with four equivalent OCa2Cu3 trigonal bipyramids, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSrCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Cu2+ atom to form distorted OSrCa4Cu octahedra that share corners with four equivalent OSrCa4Cu octahedra, corners with seven OSr2Cu3 trigonal bipyramids, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OCa2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Cu2+ atom to form distorted OSr4CaCu octahedra that share corners with four equivalent OSr4CaCu octahedra, corners with seven OSr2Cu3 trigonal bipyramids, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrY(CuO2)4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 Ba2Sm(CuO2)4 by Materials Project

Ba2Sm(CuO2)4 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 2.78–3.03 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sm–O bond lengths are 2.46 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 1.97–2.31 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 corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFe(CuO2)2 by Materials Project

VFe(CuO2)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with ten OFe3Cu trigonal pyramids and edges with three equivalent OV3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with ten OFe3Cu trigonal pyramids and edges with three equivalent OV3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Dependence of transition temperature on hole concentration per CuO2 sheet in the Bi-based superconductors

The recently observed variations of the transition temperature (T sub c) with oxygen content in the Bi based (2212) and (2223) superconductors are analyzed in terms of p+, the hole concentration per CuO2 sheet. This analysis shows that in this system, T sub c increases with p+ initially, reaching maxima at p+ = 0.2 approx. 0.3, followed by monotonic decrease of T sub c with p+. The forms of these variations are similar to those observed in the La(2-x)Sr(x)CuO4 and YBa2Cu3Oy systems, suggesting that p+ may be an important variable governing superconductivity in the cuprate superconductors.

Zhao, J.↗
DOE OSTI2020

Materials Data on Ba2Yb(CuO2)4 by Materials Project

YbBa2Cu4O8 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 2.76–3.16 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Yb–O bond lengths are 2.43 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 1.92–2.50 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 1.83–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two 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 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 Ba2Lu(CuO2)3 by Materials Project

LuBa2Cu3O6 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 (2.78 Å) and four longer (2.99 Å) Ba–O bond lengths. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.38 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.66 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Lu3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ 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 Li3(CuO2)2 by Materials Project

Li3Cu2O4 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 in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.08 Å) and two longer (2.54 Å) Li–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8(CuO2)5 by Materials Project

Na8Cu5O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 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 2.33–2.60 Å. In the third 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 2.35–2.46 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 2.31–2.70 Å. In the fifth 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 2.37–2.42 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. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. 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 two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Cu+2.40+ atoms to form ONa4Cu2 octahedra that share corners with four equivalent ONa3Cu2 trigonal bipyramids, edges with two equivalent ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded to four Na1+ and two Cu+2.40+ 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 third O2- site, O2- is bonded to three Na1+ and two Cu+2.40+ 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 1–50°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu+2.40+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.40+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and two Cu+2.40+ 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 2–57°.

36 MATERIALS SCIENCE↗
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 Ba2Nd(CuO2)3 by Materials Project

NdBa2Cu3O6 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 (2.83 Å) and four longer (2.94 Å) Ba–O bond lengths. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.50 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.65 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 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ho(CuO2)4 by Materials Project

HoBa2Cu4O8 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 2.76–3.02 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.41 Å) Ho–O bond lengths. 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 four shorter (1.96 Å) and one longer (2.32 Å) Cu–O bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, 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 Ho3+, and two equivalent Cu+2.25+ atoms. In the fourth 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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Er(CuO2)4 by Materials Project

ErBa2Cu4O8 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 2.76–3.02 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.40 Å) Er–O bond lengths. 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 1.95–2.32 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, 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 Er3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.

36 MATERIALS SCIENCE↗