Materials Data on Lu3Bi(Ru2O7)2 by Materials Project

Abstract

Lu3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.44 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.47 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Bi3+ atom to form OLu3Bi tetrahedra that share corners with ten OLu3Bi tetrahedra and edges with three equivalent OLu2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Ru4+, and one Bi3+ atom.