Materials Data on Sm2Cu2O5 by Materials Project

Abstract

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.