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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2YCu3(PbO4)2 by Materials Project

Pb2Sr2YCu3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.79 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.40 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.41 Å. There are four 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 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.29 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.30 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–3.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2YCu3(PbO4)2 by Materials Project

Pb2Sr2YCu3O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Y–O bond lengths. 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 CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.25 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 1.85 Å. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.16–2.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ 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+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2YCu3(PbO4)2 by Materials Project

Pb2Sr2YCu3O8 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.84 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Y–O bond lengths. 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 1.87 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.34 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.19–3.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 20°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ 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+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ 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+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2YCu2PbO7 by Materials Project

Sr2YCu2PbO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.81 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.16 Å) Cu–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.28 Å) and four longer (2.70 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.50+, and one Pb4+ atom to form a mixture of edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Pb4+ atoms to form OSr2Pb4 octahedra that share corners with four equivalent OSr2Pb4 octahedra and edges with twelve OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2YCu3(PbO4)2 by Materials Project

Pb2Sr2YCu3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.85 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.35 Å. 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 1.88 Å. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.20–3.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 20°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2YCu3(PbO4)2 by Materials Project

Pb2Sr2YCu3O8 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.84 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 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 1.87 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.35 Å) Cu–O bond lengths. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–3.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 20–21°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ 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+1.67+ atoms.

36 MATERIALS SCIENCE↗