Materials Data on CsFeCuF6 by Materials Project

CsFeCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.19–3.32 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There is four shorter (1.94 Å) and two longer (2.01 Å) Fe–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are two shorter (1.96 Å) and four longer (2.08 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one Cu2+ atom.

CsFeCuF6结晶于正交晶系（orthorhombic）的Imma空间群。该结构为三维框架结构。Cs⁺与6个F⁻键合形成CsF₆八面体，该八面体分别与6个等价的FeF₆八面体以及6个等价的CuF₆八面体共顶点相连。共顶点八面体的倾斜角范围为68°~70°。Cs–F键的键长分布于3.19~3.32 Å之间。Fe³⁺与6个F⁻键合形成FeF₆八面体，该八面体分别与2个等价的FeF₆八面体、4个等价的CuF₆八面体以及6个等价的CsF₆八面体共顶点相连。共顶点八面体的倾斜角范围为40°~70°。Fe–F键存在两类键长：4个较短键的键长为1.94 Å，2个较长键的键长为2.01 Å。Cu²⁺与6个F⁻键合形成CuF₆八面体，该八面体分别与2个等价的CuF₆八面体、4个等价的FeF₆八面体以及6个等价的CsF₆八面体共顶点相连。共顶点八面体的倾斜角范围为43°~69°。Cu–F键存在两类键长：2个较短键的键长为1.96 Å，4个较长键的键长为2.08 Å。体系中存在3个不等价的F⁻位点。在第一个F⁻位点中，F⁻与1个Cs⁺以及2个等价的Fe³⁺原子键合，构型为畸变的150°弯曲配位几何。在第二个F⁻位点中，F⁻与1个Cs⁺以及2个等价的Cu²⁺原子键合，为二配位几何。在第三个F⁻位点中，F⁻与1个Cs⁺、1个Fe³⁺以及1个Cu²⁺原子键合，为二配位几何。