Materials Data on CsPr2Cl7 by Materials Project

CsPr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.30–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–4.15 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.83–2.99 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.75–3.09 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.88–3.09 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Cs1+ and two Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Pr3+ atoms.

CsPr₂Cl₇结晶于正交晶系（orthorhombic）Pnma空间群，其晶体结构为三维网状结构。该晶体中存在两个非等价的Cs⁺位点：在第一个Cs⁺位点中，Cs⁺以九配位几何与九个Cl⁻原子配位，Cs–Cl键的键长分布范围为3.30～4.06埃。在第二个Cs⁺位点中，Cs⁺以十配位几何与十个Cl⁻原子配位，Cs–Cl键的键长分布范围为3.48～4.15埃。该晶体中存在三个非等价的Pr³+位点：在第一个Pr³+位点中，Pr³+以八配位几何与八个Cl⁻原子配位，Pr–Cl键的键长分布范围为2.83～2.99埃；在第二个Pr³+位点中，Pr³+以八配位几何与八个Cl⁻原子配位，Pr–Cl键的键长分布范围为2.75～3.09埃；在第三个Pr³+位点中，Pr³+以八配位几何与八个Cl⁻原子配位，Pr–Cl键的键长分布范围为2.88～3.09埃。该晶体中存在十个非等价的Cl⁻位点：第一个Cl⁻位点中，Cl⁻以三配位几何与两个Cs⁺和两个Pr³+原子配位；第二个Cl⁻位点中，Cl⁻以三配位几何与一个Cs⁺和两个Pr³+原子配位；第三个Cl⁻位点中，Cl⁻呈150°弯曲配位几何，与两个Pr³+原子配位；第四个Cl⁻位点中，Cl⁻呈150°弯曲配位几何，与两个等价的Pr³+原子配位；第五个Cl⁻位点中，Cl⁻以畸变矩形跷跷板型配位几何，与一个Cs⁺和三个Pr³+原子配位；第六个Cl⁻位点中，Cl⁻以四配位几何与两个Cs⁺和两个等价的Pr³+原子配位；第七个Cl⁻位点中，Cl⁻以畸变矩形跷跷板型配位几何，与一个Cs⁺和三个Pr³+原子配位；第八个Cl⁻位点中，Cl⁻以四配位几何与一个Cs⁺和三个Pr³+原子配位；第九个Cl⁻位点中，Cl⁻以二配位几何与两个等价的Cs⁺和两个Pr³+原子配位；第十个Cl⁻位点中，Cl⁻以畸变120°弯曲配位几何，与两个Cs⁺和两个Pr³+原子配位。