Materials Data on PrC2BrO7 by Materials Project

Abstract

PrC2O7Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.94 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pr3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one Br5+ atom. The O–Br bond length is 2.48 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one Br5+ atom. The O–Br bond length is 2.43 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. Br5+ is bonded in a 2-coordinate geometry to two O2- atoms.