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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Cu2O5 by Materials Project

Sm2Cu2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.78 Å. Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.39 Å. There are three 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 four equivalent OSm3Cu2 square pyramids, edges with two equivalent OSm4Cu2 octahedra, and faces with four equivalent OSm3Cu2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Sm3+ and two equivalent Cu2+ atoms to form distorted OSm3Cu2 square pyramids that share corners with two equivalent OSm4Cu2 octahedra, corners with six equivalent OSm3Cu2 square pyramids, an edgeedge with one OSm3Cu2 square pyramid, and faces with two equivalent OSm4Cu2 octahedra. The corner-sharing octahedral tilt angles are 50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Cu2O5 by Materials Project

Sm2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–66°. There are a spread of Sm–O bond distances ranging from 2.30–2.41 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–66°. There are a spread of Sm–O bond distances ranging from 2.29–2.40 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two Cu2+ atoms to form distorted OSm2Cu2 trigonal pyramids that share corners with six OSm3Cu tetrahedra, corners with two equivalent OSm2Cu2 trigonal pyramids, an edgeedge with one OSm3Cu tetrahedra, and an edgeedge with one OSm2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Sm3+ and one Cu2+ atom to form OSm3Cu tetrahedra that share corners with six OSm3Cu tetrahedra, corners with six OSm2Cu2 trigonal pyramids, and an edgeedge with one OSm2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sm3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded to three Sm3+ and one Cu2+ atom to form OSm3Cu tetrahedra that share corners with six OSm3Cu tetrahedra, corners with six OSm2Cu2 trigonal pyramids, and an edgeedge with one OSm2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two equivalent Sm3+ and two Cu2+ atoms to form distorted OSm2Cu2 trigonal pyramids that share corners with six OSm3Cu tetrahedra, corners with two equivalent OSm2Cu2 trigonal pyramids, an edgeedge with one OSm3Cu tetrahedra, and an edgeedge with one OSm2Cu2 trigonal pyramid.

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↗