Materials Data on Pr3ReO7 by Materials Project
Pr3ReO7 crystallizes in the orthorhombic Cmcm 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 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Pr–O bond distances ranging from 2.33–2.63 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.78 Å) Pr–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are four shorter (1.99 Å) and two longer (2.01 Å) Re–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Re5+ atoms.