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11 records
All sourcesNASA NTRSDOE OSTI
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 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 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 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 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 OSTI2019

Materials Data on Ba2Y by Materials Project

YBa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to five Ba and four equivalent Y atoms. There are one shorter (4.13 Å) and four longer (4.36 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 3.98 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Y atoms. All Ba–Ba bond lengths are 4.51 Å. All Ba–Y bond lengths are 3.94 Å. In the third Ba site, Ba is bonded in a body-centered cubic geometry to eight Y atoms. There are four shorter (3.75 Å) and four longer (3.76 Å) Ba–Y bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Ba atoms. All Ba–Ba bond lengths are 4.36 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YB2ClO6 by Materials Project

Ba2Y(BO3)2Cl crystallizes in the monoclinic P2_1/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 seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. Both Ba–Cl bond lengths are 3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.01 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.40 Å. Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Structural chemistry of Au(III)-substituted Ba2YCu3O(7-delta)

A series of gold-substituted perovskite superconductors Ba2Y(Cu/1-x/Aux)3O(7-delta)(x = 0-0.1) was synthesized. For x = 0.1, there was no change in the a and b lattice parameters (a = 3.826 A and b = 3.889 A), but a 0.06 A c-axis expansion to 11.75 A was observed. Substituted gold was found to be trivalent by X-ray photoelectron spectroscopy. Replacing Cu(1) in the copper oxide chain with a slight reordering of oxygen is consistent with c-axis expansion. The formal charge of the site remains trivalent, while remaining Cu in the chains is reduced to Cu(I), resulting in an oxygen stoichiometry of less than 7. Finally, no large effect on Tc is observed (Tc = 89 K for x = 0.10), in contrast to the effect of a number of other metal ion dopants. These results are discussed relative to the chemistry of Au(III) and to the use of the metal in structures containing gold and ceramic superconductors.

Hepp, A. F.↗
NASA NTRS1988

Interaction of Au, Ag, and Bi ions with Ba2YCu3O(7-y) - Implications for superconductor applications

Results are presented on the reactions of Au, Ag, and Bi ions with Ba2YCu3O(7-y) oxides and on the properties of the resultant materials. The results indicate that Au(3+) structural chemistry makes gold an excellent candidate for multiphase structures of the Ba2Y(Cu/1-x/Au/x/)3O(7-y)-type substituted superconductors. Silver is structurally and chemically compatible with the perovskite structure, but when it forms a second phase, it does so without the destruction of the superconducting phase, making silver a useful metal for metal/ceramic applications. On the other hand, bismuth was shown to degrade Tc phase or to form other phases, indicating that it may not be useful in applications with rare-earth-based superconductors.

Hepp, A. F.↗
NASA NTRS1988

Synthesis and structural chemistry of Au(III)-substituted Ba2YCu3O(7-delta)

Gold-substituted superconductors, Ba2Y(Au(x)Cu(1-x))3O(7-delta) (x = 0-0.1) were synthesized. For x = 0.1, there was no change in the a and b lattice parameters (a = 3.826 A and b = 3.889 A) but a 0.06 A c axis expansion to 11.75 A was observed. Substituted gold is found to be trivalent by XPS. Replacing Cu(1) in the copper oxide chain with a slight reordering of oxygen is consistent with c axis expansion. The formal charge of the site remains trivalent; remaining Cu in the chains may be reduced resulting in an oxygen stoichiometry is less than or equal to 7. A small effect on T(sub c)(89 K for x = 0.10) is observed upon gold substitution.

Hepp, A. F.↗