Materials Data on Pr4Re6O19 by Materials Project

Abstract

Pr4Re6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.97 Å. Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.00 Å) and two longer (2.03 Å) Re–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Re+4.33+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Pr3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Re+4.33+ atoms.