Materials Data on Pr4C2Br5 by Materials Project

Abstract

Pr4C2Br5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share corners with two equivalent PrC4Br4 hexagonal bipyramids, a cornercorner with one PrCBr5 octahedra, edges with three equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, and faces with three PrC4Br4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.68 Å) and two longer (2.71 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.16 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share corners with two equivalent PrC4Br4 hexagonal bipyramids, a cornercorner with one PrCBr5 octahedra, edges with three equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, and faces with three PrC4Br4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.67 Å) and two longer (2.71 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.09–3.16 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrC4Br4 hexagonal bipyramids, and edges with four PrCBr5 octahedra. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.23 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrC4Br4 hexagonal bipyramids, and edges with four PrCBr5 octahedra. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.20 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, 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 1.40 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.