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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2SmCu3O7 by Materials Project

SmBa2Cu3O7 crystallizes in the orthorhombic Pmmm 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 2.78–3.03 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Sm–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.26 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm2CuO5 by Materials Project

Sm2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.35 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five SmO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one SmO7 pentagonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.36–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with four equivalent SmO7 pentagonal bipyramids, edges with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one SmO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Sm–O bond distances ranging from 2.38–2.43 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent SmO7 pentagonal bipyramids, edges with three SmO7 pentagonal bipyramids, and a faceface with one SmO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Sm3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Sm2Cu octahedra. 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+, three Sm3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Sm3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sm(CuO2)3 by Materials Project

Ba2Sm(CuO2)3 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 (2.82 Å) and four longer (2.94 Å) Ba–O bond lengths. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.47 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 corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.60 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 1.81 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 Sm3+, 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 Ba4Sm2Cu2O9 by Materials Project

Sm2Ba4Cu2O9 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.96 Å. Sm3+ is bonded to seven O2- atoms to form distorted edge-sharing SmO7 hexagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.25–2.50 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two equivalent Sm3+, and one Cu2+ atom to form distorted OBa3Sm2Cu octahedra that share corners with ten OBa3Sm2Cu octahedra, a cornercorner with one OBa4 trigonal pyramid, edges with three equivalent OBa3Sm2Cu octahedra, an edgeedge with one OBa4 trigonal pyramid, and faces with two equivalent OBa2Sm2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Sm3+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu2+ atoms to form distorted OBa2Sm2Cu2 octahedra that share corners with eight OBa2Sm2Cu2 octahedra, corners with two equivalent OBa4 trigonal pyramids, an edgeedge with one OBa2Sm2Cu2 octahedra, and faces with four equivalent OBa3Sm2Cu octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ atoms to form distorted OBa4 trigonal pyramids that share corners with eight OBa2Sm2Cu2 octahedra and edges with four equivalent OBa3Sm2Cu octahedra. The corner-sharing octahedra tilt angles range from 43–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sm(CuO3)3 by Materials Project

Ba4Sm(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.91 Å. Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.27 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (2.05 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Sm5(Cu5O11)3 by Materials Project

Ba10Sm5(Cu5O11)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.98 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 2.79–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.98 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.00 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.49 Å. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.48 Å. There are eight inequivalent Cu+2.07+ sites. In the first Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.33 Å. In the second Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the third Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. In the fourth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.44 Å. In the fifth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.44 Å. In the sixth Cu+2.07+ site, Cu+2.07+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.93 Å) Cu–O bond length. In the seventh Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.91 Å) Cu–O bond length. In the eighth Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu+2.07+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu+2.07+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.07+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.07+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.07+ atoms.

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↗