Materials Data on Sm2Cu2O5 by Materials Project

Abstract

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°.