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Synthesis of semimetallic BC3.3N with orthorhombic structure at high pressure and temperature

机译:高温高压正交晶结构的半金属BC3.3N的合成

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摘要

A new BC3.3N crystalline compound with orthorhombic structure has been synthesized using an amorphous B-C-N precursor at 6 GPa and 1773 K. Results of energy-dispersive spectroscopy (EDS) and electron energy loss spectroscopy (EELS) experiments show that the compound has a 1.04:3.27:1 B:C:N chemical stoichiometry. The lattice parameters of BC3.3N crystal were obtained to be a = 6.610 (+/- 0.004) angstrom: b = 4.977 (+/- 0.006) angstrom, and c = 8.509 (+/- 0.008) angstrom by X-ray diffraction (XRD) and select area electron diffraction (SAED). The measurement of resistivity shows that this BC3.3N compound is semimetallic conductor with resistivity about 2.99 x 10(-3) Omega cm at 300 K. On the basis of the analyses of XRD refinement and EELS results about the bonding situation, one possible conducting BC3.3N (B3C10N3) model with a space group of Pmma (No. 51) is proposed. The band structure and density of state of this model were calculated by CASTER The atomic positions, bond lengths, and bond angles are given.
机译:使用非晶态BCN前体在6 GPa和1773 K下合成了一种新的具有正交晶结构的BC3.3N晶体化合物。能量色散光谱(EDS)和电子能量损失谱(EELS)实验结果表明该化合物的1.04 :3.27:1 B:C:N化学计量。通过X射线衍射,得出BC3.3N晶体的晶格参数为a = 6.610(+/- 0.004)埃:b = 4.977(+/- 0.006)埃和c = 8.509(+/- 0.008)埃(XRD)和选择区域电子衍射(SAED)。电阻率的测量表明,该BC3.3N化合物是半金属导体,在300 K下的电阻率约为2.99 x 10(-3)Omega cm。根据XRD细化和EELS关于结合情况的分析结果,一种可能的传导提出了空间群为Pmma(No. 51)的BC3.3N(B3C10N3)模型。用CASTER计算该模型的能带结构和状态密度。给出了原子的位置,键长和键角。

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