Materials Data on K2YCl5 by Materials Project

K2YCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.43 Å. Y3+ is bonded to seven Cl1- atoms to form distorted edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.70–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms.

K₂YCl₅结晶于正交晶系Pnma空间群。该结构为三维结构。K⁺以八配位几何构型与八个Cl⁻成键，K–Cl键长分布范围为3.16~3.43 埃。Y³+与七个Cl⁻成键，形成畸变的共用边YCl₇五角双锥结构单元，Y–Cl键长分布范围为2.70~2.78 埃。体系中存在四种不等价的Cl⁻位点：在第一种Cl⁻位点中，Cl⁻与四个等价的K⁺及一个Y³+离子成键，形成兼具畸变共用边、共用面与共用顶点共享特征的ClK₄Y三角双锥结构单元；在第二种Cl⁻位点中，Cl⁻以五配位几何构型与四个等价的K⁺及一个Y³+离子成键；在第三种Cl⁻位点中，Cl⁻与四个等价的K⁺及一个Y³+离子成键，形成兼具畸变共用边、共用面与共用顶点共享特征的ClK₄Y三角双锥结构单元；在第四种Cl⁻位点中，Cl⁻以四配位几何构型与两个等价的K⁺及两个等价的Y³+离子成键。