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.