高压硼酸钇oC20-YBO3和正碳酸钇hR39-Y3(CO4)2在兆巴压力下的合成

IF 4.7 2区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
Alena Aslandukova*, Andrey Aslandukov, Yuqing Yin, Maxim Bykov, Valerio Cerantola, Anna Pakhomova, Natalia Dubrovinskaia and Leonid Dubrovinsky, 
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引用次数: 0

摘要

在激光加热的金刚石顶孔中,分别在90和120 GPa温度下合成了硼酸钇oC20-YBO3和正碳酸钇hR39-Y3(CO4)2这两个新型三元化合物。利用原位高压同步加速器单晶x射线衍射对其晶体结构进行了解析和细化。oC20-YBO3的晶体结构具有以前未观察到的无限无支链BO4四面体的特征。化合物hR39-Y3(CO4)2由分离的[CO4]4 -正碳酸盐阴离子组成,是第一个稀土正碳酸盐。密度泛函理论计算再现了新化合物的结构,并进一步了解了它们的稳定性和物理性质。我们的研究结果丰富了金属硼酸盐和碳酸盐的化学性质。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

High-Pressure Yttrium Borate oC20-YBO3 and Yttrium Orthocarbonate hR39-Y3(CO4)2 Synthesized at Megabar Pressures

High-Pressure Yttrium Borate oC20-YBO3 and Yttrium Orthocarbonate hR39-Y3(CO4)2 Synthesized at Megabar Pressures

Two novel ternary compounds, yttrium borate oC20-YBO3 and yttrium orthocarbonate hR39-Y3(CO4)2, were synthesized at 90 and 120 GPa upon heating to about 3500 K in a laser-heated diamond anvil cell. Their crystal structures were solved and refined using in situ high-pressure synchrotron single-crystal X-ray diffraction. The crystal structure of oC20-YBO3 features previously unobserved infinite unbranched zigzag chains of corner-sharing BO4 tetrahedra. The compound hR39-Y3(CO4)2 consists of isolated [CO4]4– orthocarbonate anions and represents the first rare-earth orthocarbonate. Density functional theory calculations reproduce the structures of the new compounds and provide further insight into their stability and physical properties. Our results enrich the chemistry of metal borates and carbonates.

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来源期刊
Inorganic Chemistry
Inorganic Chemistry 化学-无机化学与核化学
CiteScore
7.60
自引率
13.00%
发文量
1960
审稿时长
1.9 months
期刊介绍: Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.
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