Materials Data on Pr3(ReO5)2 by Materials Project

Pr3(ReO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.57 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.73 Å. Re+5.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Re+5.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Re+5.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Pr3+ and one Re+5.50+ atom. In the fourth O2- site, O2- is bonded to three Pr3+ and one Re+5.50+ atom to form a mixture of edge and corner-sharing OPr3Re tetrahedra.