A new high-pressure polymorph of K2MoO2F4†

IF 3.5 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Dalton Transactions Pub Date : 2023-11-06 DOI:10.1039/D3DT02992A

Fabian Zimmerhofer and Hubert Huppertz

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Abstract

In this paper, a new high-pressure (HP) polymorph of the otherwise known oxyfluoride K₂MoO₂F₄ is presented. The crystal structure was determined by use of single-crystal X-ray diffractometry and its features are described in detail herein. HP-K₂MoO₂F₄ crystallizes in the monoclinic space group C2/m (no. 12) with the cell parameters a = 13.8579(5), b = 5.8109(2), c = 6.9442(3) Å, β = 90.36(1)°, V = 559.18(4) Å³, and Z = 4 at T = 301(2) K. Bond valence (BV) and charge distribution (CHARDI) calculations were carried out to support the assignment of oxygen and fluorine to the various anion positions and Madelung part of lattice energy (MAPLE) calculations were used to validate the structure model. Infrared spectroscopy provided further information on the structure and water content of the inseparable side phase.

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K2MoO2F4的一种新型高压多晶型

本文提出了一种新的高压（HP）多晶型氧氟化物K2MoO2F4。利用单晶X射线衍射法测定了晶体结构，并对其特征进行了详细描述。HP-K2MoO2F4在单斜空间群C2/m（编号12）中结晶，晶胞参数a=13.8579（5），b=5.8109（2），c=6.9442（3）Å，β=90.36（1）°，V=559.18（4）Å3，Z=4，T=301（2）K。进行了键价（BV）和电荷分布（CHARDI）计算，以支持氧和氟在不同阴离子位置的分配，并使用马德隆部分晶格能（MAPLE）计算来验证结构模型。红外光谱提供了关于不可分离侧相的结构和含水量的进一步信息。

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来源期刊

Dalton Transactions 化学-无机化学与核化学

CiteScore

6.60

自引率

7.50%

发文量

1832

审稿时长

1.5 months

期刊介绍： Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant.