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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmCuO2 by Materials Project

SmCuO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing SmO6 octahedra. All Sm–O bond lengths are 2.37 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Sm3+ and one Cu1+ atom to form a mixture of corner and edge-sharing OSm3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2CuO4 by Materials Project

Sm2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.68 Å) Sm–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ and two equivalent Cu2+ atoms to form distorted OSm4Cu2 octahedra that share corners with two equivalent OSm4Cu2 octahedra, corners with twelve equivalent OSm4 tetrahedra, edges with two equivalent OSm4Cu2 octahedra, edges with two equivalent OSm4 tetrahedra, and faces with four equivalent OSm4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve equivalent OSm4Cu2 octahedra, corners with four equivalent OSm4 tetrahedra, edges with two equivalent OSm4Cu2 octahedra, and edges with four equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCuO3 by Materials Project

SmCuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.53 Å. Cu3+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Cu3+ atoms to form distorted corner-sharing OSm2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(CuO2)2 by Materials Project

Sm(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.45 Å) Sm–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Sm3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OSm2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Cu2O5 by Materials Project

Sm2Cu2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.88 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. There are four shorter (1.94 Å) and two longer (2.15 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Cu–O bond distances ranging from 1.93–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Cu2+ atoms to form corner-sharing OSm2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCuO3 by Materials Project

SmCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Sm–O bond lengths are 2.69 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗