Materials Data on Pr3ReO8 by Materials Project

Abstract

Pr3ReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first 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 2.40–2.75 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 2.31–2.73 Å. In the third 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 2.36–2.71 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.83–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Re7+ atom.