B5C5 anionic molecules trapped in a solid matrix: The crystal and electronic structures of LaBC

Babizhetskyy V; Mattausch H; Gautier R; Bauer J; Halet JF; Simon A

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B5C5 anionic molecules trapped in a solid matrix: The crystal and electronic structures of LaBC

机译：被困在固体基质中的B5C5阴离子分子：LaBC的晶体和电子结构

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The crystal structure of LaBC, prepared by arc melting of mixtures of the pure elements and subsequent annealing at 1000 &DEG; C, has been determined from single crystal X-ray diffraction data. It crystallizes in a new structure type with the orthorhombic space group P2(1)2(1)2(1) (a = 8.646(1), b = 8.691(1), c = 12.479(1) &ANGS;, R1 = 0.021 (wR2 = 0.057) for 4437 reflections with I-o q > 2σ(I-o)). Its structural arrangement consists of a three-dimensional framework of lanthanum atoms resulting from the stacking of slightly corrugated two-dimensional square nets, leading to voids filled with B5C5 finite chains. Isostructural compounds are formed with Ce, Pr, Nd and Sm. Structural and theoretical analysis suggests a formulation as (La-5)(8.3+)(B5C5)(8.3-). Density functional theory calculations reveal significant covalent bonding between the metal atom framework and the boron carbon chains.

机译：LaBC的晶体结构是通过将纯元素的混合物电弧熔化并随后在1000°D下退火而制得的; C由单晶X射线衍射数据确定。它以正交结构空间群P2（1）2（1）2（1）（a = 8.646（1），b = 8.691（1），c = 12.479（1）＆ANGS ;, R1 =在Io q＆GT;2σ（Io）的情况下，对于4437次反射，其值为0.021（wR2 = 0.057）其结构排列由镧原子的三维框架组成，该镧原子是由略微呈波纹状的二维方形网堆叠而成的，从而导致空隙中充满B5C5有限链。同结构的化合物与Ce，Pr，Nd和Sm形成。结构和理论分析表明公式为（La-5）（8.3 +）（B5C5）（8.3-）。密度泛函理论计算揭示了金属原子骨架与硼碳链之间的显着共价键。

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2005年第7期|共6页
作者
Babizhetskyy V; Mattausch H; Gautier R; Bauer J; Halet JF; Simon A;
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正文语种 eng
中图分类化学;
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rare-earth metals boride carbide; crystal structure; microprobe analysis; electronic structure; DFT calculations; EARTH METALLIC FRAMEWORKS; LANTHANUM BOROCARBIDE; CHAINS; BINDING;

机译：稀土金属碳化硼;晶体结构;微探针分析;电子结构;DFT计算;稀土金属框架;碳化硼镧;链;键合;

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B5C5 anionic molecules trapped in a solid matrix: The crystal and electronic structures of LaBC

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