Materials Data on Pr2RuO5 by Materials Project
Pr2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent PrO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.36–2.53 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.55 Å. Ru4+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with three equivalent PrO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent PrO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.91–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with twelve OPr4 tetrahedra, corners with two equivalent OPr2Ru2 trigonal pyramids, edges with three OPr3Ru tetrahedra, and an edgeedge with one OPr2Ru2 trigonal pyramid. In the second O2- site, O2- is bonded to three Pr3+ and one Ru4+ atom to form distorted OPr3Ru tetrahedra that share corners with eight OPr4 tetrahedra, a cornercorner with one OPr2Ru2 trigonal pyramid, edges with three OPr4 tetrahedra, and edges with two equivalent OPr2Ru2 trigonal pyramids. In the third O2- site, O2- is bonded to three Pr3+ and one Ru4+ atom to form OPr3Ru tetrahedra that share corners with eight OPr4 tetrahedra, a cornercorner with one OPr2Ru2 trigonal pyramid, edges with two equivalent OPr3Ru tetrahedra, and edges with two equivalent OPr2Ru2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded to two Pr3+ and two equivalent Ru4+ atoms to form distorted OPr2Ru2 trigonal pyramids that share corners with four OPr4 tetrahedra, corners with two equivalent OPr2Ru2 trigonal pyramids, and edges with five OPr3Ru tetrahedra.