Rare-earth Metal Borosilicides R_9Si_(15-x)B_3 (R = Tb, Yb): New Ordered Structures Derived from the AlB2 Structure Type

Volodymyr Babizhetskyy; Volodymyr Levytskyi; Régis Jardin; Josef Bauer; Roland Guérin; Régis Gautier; Bruno Fontaine; Jean-Fran?ois Halet

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Rare-earth Metal Borosilicides R_9Si_(15-x)B_3 (R = Tb, Yb): New Ordered Structures Derived from the AlB2 Structure Type

机译：稀土金属硼硅酸盐r_9si_（15-x）b_3（r = tb，yb）：从ALB2结构类型衍生的新订购结构

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Two novel ternary borosilicides R_9Si_(15-x)B_3 (R = Tb, x = 1.80, R = Yb, x = 1.17) were synthesized from the initial elements using tin flux method. Their crystal structures were determined by means of X-ray single crystal diffraction. Both refer to space group R32, Z = 1: a = 6.668(2) ?, c = 12.405(4) ? [R_1 = 0.027, wR_2 = 0.031 for 1832 reflections with I_o > 2σ (I_o)] for Tb_9Si_(15-x)B_3, and a = 6.5796(3) ?, c = 12.2599(5) ? [R_F = 0.052, wR = 0.090 for 1369 reflections with I_o > 2σ (I_o)] for Yb_9Si_(15-x)B_3. The structures represent a new structure type, derived from that of AlB_2, with ordering in the metalloid sublattice resulting in distorted [Si_5B] hexagons. The presence or absence of boron in this ordered structure is discussed on the basis of difference Fourier syntheses, interatomic distances, structural analysis, and theoretical calculations in relation with the parent structures of the binaries AlB_2 and Yb_3Si_5 (Th_3Pd_5 type of structure). Theoretical calculations show substantial covalent interactions between the metal and nonmetal elements. The small percentage of silicon atoms, which are missing in these nonstoichiometric compounds, probably allows strengthening boron-metal and boron-silicon bonding.

机译：用锡熔剂法合成了两种新型三元硼硅化物R_9Si_（15-x）B_3（R=Tb，x=1.80，R=Yb，x=1.17）。用X射线单晶衍射法测定了它们的晶体结构。两者均指空间组R32，Z=1:a=6.668（2）？，c=12.405（4）？[R_1=0.027，wR_2=0.031，适用于I_o>2σ（I_o）的1832次反射]、Tb_9Si_（15-x）B_3和a=6.5796（3）、？，c=12.2599（5）？[R_F=0.052，对于I_o>2σ（I_o）的1369次反射，wR=0.090]对于Yb_9Si_（15-x）B_3。这些结构代表了一种新的结构类型，源于AlB_2的结构类型，在类金属亚晶格中有序化，导致[Si_5B]六边形扭曲。根据差分傅里叶合成、原子间距离、结构分析和与双星AlB_2和Yb_3Si_5（Th_3Pd_5型结构）母体结构相关的理论计算，讨论了这种有序结构中硼的存在与否。理论计算表明，金属和非金属元素之间存在大量共价相互作用。这些非化学计量化合物中缺少的少量硅原子，可能有助于加强硼金属和硼硅键合。

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来源
《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2020年第14期|共8页
作者
Volodymyr Babizhetskyy; Volodymyr Levytskyi; Régis Jardin; Josef Bauer; Roland Guérin; Régis Gautier; Bruno Fontaine; Jean-Fran?ois Halet;
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作者单位

Department of Inorganic Chemistry Ivan Franko National University of Lviv Kyryla &

Mefodiya Str. 6 UA-79005 Lviv Ukraine;

Department of Inorganic Chemistry Ivan Franko National University of Lviv Kyryla &

Mefodiya Str. 6 UA-79005 Lviv Ukraine;

Institut des Sciences Chimiques de Rennes-UMR 6226 Univ Rennes CNRS Ecole Nationale Supérieure de Chimie de Rennes 35000 Rennes France;

Institut des Sciences Chimiques de Rennes-UMR 6226 Univ Rennes CNRS Ecole Nationale Supérieure de Chimie de Rennes 35000 Rennes France;

Institut des Sciences Chimiques de Rennes-UMR 6226 Univ Rennes CNRS Ecole Nationale Supérieure de Chimie de Rennes 35000 Rennes France;

Institut des Sciences Chimiques de Rennes-UMR 6226 Univ Rennes CNRS Ecole Nationale Supérieure de Chimie de Rennes 35000 Rennes France;

Institut des Sciences Chimiques de Rennes-UMR 6226 Univ Rennes CNRS Ecole Nationale Supérieure de Chimie de Rennes 35000 Rennes France;

Institut des Sciences Chimiques de Rennes-UMR 6226 Univ Rennes CNRS Ecole Nationale Supérieure de Chimie de Rennes 35000 Rennes France;

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正文语种 eng
中图分类化学;
关键词
Borosilicide; Crystal structure; Density functional calculations; Electronic structure; Rare-earth metal borosilicide;

机译：硼化硼;晶体结构;密度函数计算;电子结构;稀土金属硼硅酸酯;

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Rare-earth Metal Borosilicides R_9Si_(15-x)B_3 (R = Tb, Yb): New Ordered Structures Derived from the AlB2 Structure Type

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