Materials Data on Cs3DyCl6 by Materials Project

Cs3DyCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent DyCl6 octahedra. All Cs–Cl bond lengths are 4.21 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.29 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one Dy3+ atom.

Cs₃DyCl₆晶体属于立方晶系Fm-3m空间群，结构呈三维特征。该晶体包含两个不等价的Cs¹⁺位点：在第一个Cs¹⁺位点中，Cs¹⁺与十二个等价的Cl⁻原子键合，形成扭曲的CsCl₁₂立方八面体；这些立方八面体与十二个等价的CsCl₁₂立方八面体共享顶点，与六个等价的CsCl₁₂立方八面体共享面，同时与四个等价的CsCl₆八面体及四个等价的DyCl₆八面体共享面，所有Cs-Cl键长均为4.21 Å。在第二个Cs¹⁺位点中，Cs¹⁺与六个等价的Cl⁻原子键合，形成CsCl₆八面体；这些八面体与六个等价的DyCl₆八面体共享顶点，与八个等价的CsCl₁₂立方八面体共享面，共享顶点的八面体倾斜角为0°，所有Cs-Cl键长均为3.29 Å。Dy³⁺与六个等价的Cl⁻原子键合，形成DyCl₆八面体；这些八面体与六个等价的CsCl₆八面体共享顶点，与八个等价的CsCl₁₂立方八面体共享面，共享顶点的八面体倾斜角为0°，所有Dy-Cl键长均为2.64 Å。Cl⁻以扭曲的线性几何构型与五个Cs¹⁺原子和一个Dy³⁺原子键合。