Materials Data on Ca3AsI3 by Materials Project

Ca3AsI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded to two equivalent As3- and four equivalent I1- atoms to form a mixture of edge and corner-sharing CaAs2I4 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. Both Ca–As bond lengths are 2.95 Å. There are two shorter (3.19 Å) and two longer (3.33 Å) Ca–I bond lengths. As3- is bonded to six equivalent Ca2+ atoms to form edge-sharing AsCa6 octahedra. I1- is bonded in a rectangular see-saw-like geometry to four equivalent Ca2+ atoms.

Ca₃AsI₃结晶于立方晶系的I4₁32空间群，其结构为三维结构。Ca²+与两个等价的As³-和四个等价的I¹-原子成键，构成兼具边共享与角共享特征的CaAs₂I₄八面体配位多面体。其中角共享八面体的倾斜角度介于5°至7°之间。Ca-As键长均为2.95 Å；Ca-I键长分为两组，两个较短的键长为3.19 Å，另外两个较长的键长为3.33 Å。As³-与六个等价的Ca²+成键，形成边共享的AsCa₆八面体配位多面体。I¹-以矩形跷跷板状的配位几何构型，与四个等价的Ca²+原子成键。