Materials Data on Cs2NiAs2 by Materials Project

Cs2NiAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are four shorter (3.75 Å) and two longer (3.85 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent As2- atoms. There are two shorter (3.59 Å) and four longer (3.95 Å) Cs–As bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As2- atoms. All Ni–As bond lengths are 2.37 Å. As2- is bonded in a 2-coordinate geometry to six Cs1+, two equivalent Ni2+, and one As2- atom. The As–As bond length is 2.43 Å.

Cs₂NiAs₂ 结晶于正交晶系（orthorhombic）Cmcm 空间群。其晶体结构为三维框架结构。体系内存在两个不等价的 Cs⁺ 晶位。在第一个 Cs⁺ 晶位中，Cs⁺ 以六配位几何（coordinate geometry）构型与六个等价的 As²⁻ 原子成键，Cs–As 键长（bond length）包含 4 条较短的（3.75 Å）与 2 条较长的（3.85 Å）。在第二个 Cs⁺ 晶位中，Cs⁺ 以二配位几何构型与六个等价的 As²⁻ 原子成键，Cs–As 键长包含 2 条较短的（3.59 Å）与 4 条较长的（3.95 Å）。Ni²⁺ 以畸变矩形跷跷板型几何构型与四个等价的 As²⁻ 原子成键，所有 Ni–As 键长均为 2.37 Å。As²⁻ 以二配位几何构型与六个 Cs⁺、两个等价的 Ni²⁺ 以及一个 As²⁻ 原子成键，As–As 键长为 2.43 Å。