Metathesis and Redetermination of the Crystal Structure of Cadmium Carbodiimide, CdNCN,Zeitschrift für anorganische und allgemeine Chemie

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Metathesis and Redetermination of the Crystal Structure of Cadmium Carbodiimide, CdNCN
Zeitschrift für anorganische und allgemeine Chemie ( IF 1.1 ) Pub Date : 2021-01-18 , DOI: 10.1002/zaac.202000472
Richard Dronskowski ₁ , Xianji Qiao , Damian Mroz , Alex J. Corkett , Timo Bisswanger

Affiliation

Cadmium carbodiimide, CdNCN, was synthesized by a solid‐state metathesis reaction between CdCl₂ and Na₂NCN in a 1 : 1 molar ratio at 500 °C, and its crystal structure was redetermined from Rietveld refinement of powder X‐ray data, aiming to clarify prior uncertainties as regards the carbodiimide vs. cyanamide shape. CdNCN adopts the centrosymmetric space group R $urn:x-wiley:00442313:media:zaac202000472:zaac202000472-math-0001$ m and is isostructural with MgNCN, the lattice parameters being a=3.536 Å and c=14.518 Å, the C−N double bond arriving at 1.23 Å. Both IR and Raman spectroscopy as well as DFT phonon calculations were carried out, and they corroborate the crystallographic result.

中文翻译：

碳二亚胺CdNCN的复分解和晶体结构的重新确定

碳二亚胺镉CdNCN是通过CdCl ₂与Na ₂ NCN在500°C时以1：1的摩尔比进行固相复分解反应合成的，其晶体结构通过粉末X射线数据的Rietveld精制法重新确定。澄清先前关于碳二亚胺与氰胺形状的不确定性。CdNCN采用中心对称的空间群R $缸：x-wiley：00442313：media：zaac202000472：zaac202000472-math-0001$ m，与MgNCN等构，其晶格参数为a = 3.536Å和c = 14.518Å，C-N双键达到1.23Å。进行了红外光谱和拉曼光谱以及DFT声子的计算，它们证实了晶体学结果。

更新日期：2021-03-11

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