Materials Data on Pr2Au5F21 by Materials Project

Pr2Au5F21 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.30–2.55 Å. There are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–1.99 Å. In the second Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Au–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Au3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Au3+ atom.

Pr₂Au₅F₂₁结晶于四方晶系（tetragonal）P4₁2₁2空间群。其结构为三维骨架。Pr³⁺采取九配位几何，与9个F¹⁻原子配位，Pr–F键长分布范围为2.30~2.55 Å。体系存在3个不等价的Au³⁺位点：在第一个Au³⁺位点中，Au³⁺以矩形跷跷板型配位几何（rectangular see-saw-like geometry）与4个F¹⁻原子配位，Au–F键长分布区间为1.93~1.99 Å；在第二个Au³⁺位点中，Au³⁺以畸变矩形跷跷板型配位几何与4个F¹⁻原子配位，其中包含1条键长为1.96 Å的短Au–F键与3条键长为1.97 Å的长Au–F键；在第三个Au³⁺位点中，Au³⁺以矩形跷跷板型配位几何与4个F¹⁻原子配位，其中包含2条键长为1.96 Å的短Au–F键与2条键长为1.97 Å的长Au–F键。体系另有11个不等价的F¹⁻位点：在第一个F¹⁻位点中，F¹⁻以畸变150°弯折型配位几何分别与1个Pr³⁺和1个Au³⁺原子配位；在第二个F¹⁻位点中，F¹⁻以150°弯折型配位几何与2个等价的Pr³⁺原子配位；在第三个F¹⁻位点中，F¹⁻以150°弯折型配位几何分别与1个Pr³⁺和1个Au³⁺原子配位；在第四个F¹⁻位点中，F¹⁻以畸变单键配位几何与1个Au³⁺原子配位；在第五个F¹⁻位点中，F¹⁻以畸变150°弯折型配位几何分别与1个Pr³⁺和1个Au³⁺原子配位；在第六个F¹⁻位点中，F¹⁻以单键配位几何与1个Au³⁺原子配位；在第七个F¹⁻位点中，F¹⁻以150°弯折型配位几何分别与1个Pr³⁺和1个Au³⁺原子配位；在第八个F¹⁻位点中，F¹⁻以畸变150°弯折型配位几何分别与1个Pr³⁺和1个Au³⁺原子配位；在第九个F¹⁻位点中，F¹⁻以畸变150°弯折型配位几何分别与1个Pr³⁺和1个Au³⁺原子配位；在第十个F¹⁻位点中，F¹⁻以150°弯折型配位几何分别与1个Pr³⁺和1个Au³⁺原子配位；在第十一个F¹⁻位点中，F¹⁻以畸变直线型配位几何分别与1个Pr³⁺和1个Au³⁺原子配位。