Materials Data on Pr3CBr5 by Materials Project

Pr3CBr5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two equivalent C4- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, edges with three equivalent PrCBr5 octahedra, edges with two equivalent PrC2Br5 pentagonal bipyramids, and faces with two equivalent PrC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.62 Å) and one longer (2.64 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.97–3.23 Å. In the second Pr3+ site, Pr3+ is bonded to two equivalent C4- and five Br1- atoms to form PrC2Br5 pentagonal bipyramids that share corners with two equivalent PrC2Br5 pentagonal bipyramids, edges with three equivalent PrCBr5 octahedra, edges with two equivalent PrC2Br5 pentagonal bipyramids, and faces with two equivalent PrC2Br5 pentagonal bipyramids. There are one shorter (2.63 Å) and one longer (2.65 Å) Pr–C bond lengths. There are three shorter (2.97 Å) and two longer (3.22 Å) Pr–Br bond lengths. In the third Pr3+ site, Pr3+ is bonded to one C4- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, an edgeedge with one PrCBr5 octahedra, and edges with six PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.90–3.20 Å. C4- is bonded in a 6-coordinate geometry to five Pr3+ and one C4- atom. The C–C bond length is 1.41 Å. There are five 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 distorted see-saw-like geometry to four Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate 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 an L-shaped geometry to two Pr3+ atoms.

Pr₃CBr₅ 结晶于三斜晶系P-1空间群，其晶体结构为三维骨架。存在三个不等价的Pr³+配位位点。在第一个Pr³+位点中，Pr³+与两个等价的C⁴-及五个Br¹-原子配位，形成畸变的PrC₂Br₅五角双锥配位多面体；该多面体与一个PrCBr₅八面体共顶点，与两个等价的PrC₂Br₅五角双锥共顶点，与三个等价的PrCBr₅八面体共边，与两个等价的PrC₂Br₅五角双锥共边，还与两个等价的PrC₂Br₅五角双锥共面。共顶点的八面体倾斜角为5°。Pr–C键长存在一组差值：较短者为2.62 Å，较长者为2.64 Å。Pr–Br键距分布范围为2.97~3.23 Å。在第二个Pr³+位点中，Pr³+与两个等价的C⁴-及五个Br¹-原子配位，形成PrC₂Br₅五角双锥配位多面体；该多面体与两个等价的PrC₂Br₅五角双锥共顶点，与三个等价的PrCBr₅八面体共边，与两个等价的PrC₂Br₅五角双锥共边，还与两个等价的PrC₂Br₅五角双锥共面。Pr–C键长同样存在一组差值：较短者为2.63 Å，较长者为2.65 Å。Pr–Br键长包含三个2.97 Å的较短键与两个3.22 Å的较长键。在第三个Pr³+位点中，Pr³+与一个C⁴-及五个Br¹-原子配位，形成PrCBr₅八面体配位多面体；该八面体与一个PrC₂Br₅五角双锥共顶点，与一个PrCBr₅八面体共边，还与六个PrC₂Br₅五角双锥共边。Pr–C键长为2.33 Å。Pr–Br键距分布范围为2.90~3.20 Å。C⁴-采取六配位几何构型，与五个Pr³+及一个C⁴-原子成键，C–C键长为1.41 Å。存在五个不等价的Br¹-配位位点。在第一个Br¹-位点中，Br¹-采取畸变T型配位几何，与三个Pr³+原子成键。在第二个Br¹-位点中，Br¹-采取畸变跷跷板型配位几何，与四个Pr³+原子成键。在第三个Br¹-位点中，Br¹-采取三配位几何，与三个Pr³+原子成键。在第四个Br¹-位点中，Br¹-采取畸变T型配位几何，与三个Pr³+原子成键。在第五个Br¹-位点中，Br¹-采取L型配位几何，与两个Pr³+原子成键。