Materials Data on Pr4C2Cl5 by Materials Project

Abstract

Pr4C2Cl5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to one C+3.50- and six equivalent Cl1- atoms. The Pr–C bond length is 2.28 Å. There are four shorter (2.90 Å) and two longer (3.40 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded to four equivalent C+3.50- and four Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing PrC4Cl4 hexagonal bipyramids. All Pr–C bond lengths are 2.68 Å. There are two shorter (2.98 Å) and two longer (3.00 Å) Pr–Cl bond lengths. C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Pr3+ atoms.