Materials Data on Sr(RhO2)2 by Materials Project

Abstract

SrRh2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.45 Å) and four longer (2.61 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.46 Å) and four longer (2.59 Å) Sr–O bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.07–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Rh3+ atoms to form OSrRh3 trigonal pyramids that share corners with four equivalent OSr2Rh3 trigonal bipyramids, corners with three equivalent OSrRh3 trigonal pyramids, and edges with four equivalent OSr2Rh3 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three Rh3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and three Rh3+ atoms to form OSr2Rh3 trigonal bipyramids that share corners with five equivalent OSr2Rh3 trigonal bipyramids, corners with two equivalent OSrRh3 trigonal pyramids, edges with four equivalent OSr2Rh3 trigonal bipyramids, and edges with two equivalent OSrRh3 trigonal pyramids.