Synthesis and crystal structure of Ba26B12Si5N27 containing [Si2] dumbbells

被引：4

作者：

Takayuki, Hashimoto ^{[1
]}

Yamane, Hisanori ^{[1
]}

Becker, Nils ^{[2
]}

Dronskowski, Richard ^{[2
,3
]}

机构：

[1] Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Aoba Ku, Sendai, Miyagi 9808577, Japan

[2] Rhein Westfal TH Aachen, Inst Inorgan Chem, D-52056 Aachen, Germany

[3] RW7H Aachen Univ, JARA HPC, Julich Aachen Res Alliance, D-52056 Aachen, Germany

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2015年 / 230卷

关键词：

Nitridoborate anionic groups; Zintl polyanions; Single crystal; X-ray diffraction; Si multibonding; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; LITHIUM BORON-NITRIDE; PLANE-WAVE; NITRIDOBORATE-HALIDE; ELECTRONIC-STRUCTURE; VIBRATIONAL-SPECTRA; MAGNETIC-PROPERTIES; PHASE; COMPOUND;

D O I：

10.1016/j.jssc.2015.07.022

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Blade, metallic luster, platelet single crystals of Ba26B12Si5N27 were grown on a BN crucible wall by slowly cooling from 900 degrees C to 27 degrees C X-ray diffraction analysis revealed that Ba26B12Si5N27 crystallizes in an orthorhombic cell (a=17.6942(4) angstrom, b=34.1437(6) angstrom, c=10.0410(2) angstrom; space group Fdd2). Isolated nitridoborate anionic groups [BN2](3-), dumbbell-type Zintl polyanions [Si-2](2.8-), and nitride anions N3- are included in the structure. The structural formula is represented as (Ba2+)(26){[BN2](3-)}(12)[{[Si-2](2.8-)}(1.25)(N3-)(2) (x 0.75)](2). The [Si-2](2.8-) dumbbell with a Si-Si length of 2.177(5) angstrom has a bond order of 2.6, which is close to the triple bond of Si. (C) 2015 Elsevier Inc. All rights reserved.

引用

页码：390 / 396

页数：7

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