Materials Data on Sm2RuO5 by Materials Project

Abstract

Sm2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent SmO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.32–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.51 Å. Ru4+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with three equivalent SmO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent SmO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with four OSm3Ru tetrahedra. In the second O2- site, O2- is bonded to three Sm3+ and one Ru4+ atom to form a mixture of distorted edge and corner-sharing OSm3Ru tetrahedra. In the third O2- site, O2- is bonded to three Sm3+ and one Ru4+ atom to form OSm3Ru tetrahedra that share corners with nine OSm4 tetrahedra and edges with four OSm3Ru tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded to two Sm3+ and two equivalent Ru4+ atoms to form distorted OSm2Ru2 tetrahedra that share corners with six OSm4 tetrahedra and edges with five OSm3Ru tetrahedra.