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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(CuO2)3 by Materials Project

Y(CuO2)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Y(CuO2)3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.16–2.33 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.32 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.68 Å) and one longer (1.69 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.72 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) Cu–O bond length. In the fifth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.68 Å) and one longer (1.71 Å) Cu–O bond length. In the sixth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.72 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CuO2)3 by Materials Project

(CuO2)(Y)(CuO2)CuO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two copper(ii) hydroxide molecules and one (CuO2)(Y)(CuO2) sheet oriented in the (0, 0, 1) direction. In the (CuO2)(Y)(CuO2) sheet, Y3+ is bonded to six O2- atoms to form edge-sharing YO6 octahedra. All Y–O bond lengths are 2.27 Å. Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom.

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)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↗