Materials Data on Cs3BiF6 by Materials Project

Cs3BiF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.21 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.33 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.21 Å. Bi3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.28 Å) and four longer (2.29 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one Bi3+ atom.

Cs₃BiF₆结晶于三斜晶系P-1空间群（triclinic P-1 space group），其结构为三维网状结构。存在三个不等价的Cs⁺（Cs1+）位点：在第一个Cs⁺位点中，Cs⁺以畸变六方平面配位几何（distorted hexagonal planar geometry）与六个F⁻（F1-）成键，Cs-F键长分布范围为3.03~3.21 Å；在第二个Cs⁺位点中，Cs⁺以畸变六方平面配位几何与六个F⁻成键，Cs-F键长分布范围为2.98~3.33 Å；在第三个Cs⁺位点中，Cs⁺以畸变六方平面配位几何与六个F⁻成键，Cs-F键长分布范围为3.05~3.21 Å。Bi³⁺（Bi3+）以八面体配位几何（octahedral geometry）与六个F⁻成键，其Bi-F键长包含两个较短的（2.28 Å）和四个较长的（2.29 Å）。存在三个不等价的F⁻（F1-）位点：在第一个F⁻位点中，F⁻以1配位几何构型与三个Cs⁺和一个Bi³⁺原子成键；在第二个F⁻位点中，F⁻以畸变矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry）与三个Cs⁺和一个Bi³⁺原子成键；在第三个F⁻位点中，F⁻以畸变矩形跷跷板型配位几何与三个Cs⁺和一个Bi³⁺原子成键。