Materials Data on Pr7C3Br10 by Materials Project

Abstract

Pr7C3Br10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.67- and five Br1- atoms to form PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.61 Å) and one longer (2.62 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.97–3.21 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.67- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with two equivalent PrC2Br5 pentagonal bipyramids, faces with two equivalent PrC4Br4 hexagonal bipyramids, and a faceface with one PrC2Br5 pentagonal bipyramid. There are a spread of Pr–C bond distances ranging from 2.70–2.74 Å. There are a spread of Pr–Br bond distances ranging from 3.10–3.20 Å. In the third Pr3+ site, Pr3+ is bonded to four C+3.67- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, faces with two equivalent PrC4Br4 hexagonal bipyramids, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 6°. There are a spread of Pr–C bond distances ranging from 2.67–2.72 Å. There are a spread of Pr–Br bond distances ranging from 3.12–3.19 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.67- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with four PrC4Br4 hexagonal bipyramids, and edges with three PrCBr5 octahedra. The Pr–C bond length is 2.30 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.31 Å. In the fifth Pr3+ site, Pr3+ is bonded to one C+3.67- and five Br1- atoms to form PrCBr5 octahedra that share edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 3.00–3.19 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.67- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.61 Å) and one longer (2.62 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.97–3.20 Å. In the seventh Pr3+ site, Pr3+ is bonded to one C+3.67- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.25 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the second C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the third C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped 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 T-shaped geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.