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Ambient and High Pressure CuNiSb2: Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides.
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-09-20 , DOI: 10.1021/acs.inorgchem.0c01848 Callista M Skaggs 1 , Chang-Jong Kang 2 , Christopher J Perez 3 , Joke Hadermann 4 , Thomas J Emge 5 , Corey E Frank 5 , Chongin Pak 6 , Saul H Lapidus 7 , David Walker 8 , Gabriel Kotliar 2 , Susan M Kauzlarich 3 , Xiaoyan Tan 1, 5 , Martha Greenblatt 5
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-09-20 , DOI: 10.1021/acs.inorgchem.0c01848 Callista M Skaggs 1 , Chang-Jong Kang 2 , Christopher J Perez 3 , Joke Hadermann 4 , Thomas J Emge 5 , Corey E Frank 5 , Chongin Pak 6 , Saul H Lapidus 7 , David Walker 8 , Gabriel Kotliar 2 , Susan M Kauzlarich 3 , Xiaoyan Tan 1, 5 , Martha Greenblatt 5
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The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P3m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P63/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 °C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P3m1 space group, corroborated by transmission electron microscopy.
中文翻译：
常压和高压CuNiSb2：金属有序和金属无序的NiAs型衍生物。
矿物Zlatogorite，CuNiSb 2，在实验室中合成的第一次通过在环境压力下退火元件（CuNiSb 2 -AP）。同步加速器粉末X射线衍射数据的Rietveld精炼表明，CuNiSb 2 -AP在NiAs衍生的结构（P 3 m 1，＃164）中以Cu和Ni有序地结晶。该结构通过面共享由交替的NiSb 6和CuSb 6八面体层组成。代替金属无序的NiAs型结构（P 6 3 / mmc，＃194）通过有序相的较低能量通过第一性原理计算得到验证。原子间晶体轨道哈密顿量，电子定位功能和电荷密度分析显示，在CuNiSb 2 -AP中强的Ni-Sb，Cu-Sb和Cu-Ni键和长的弱Sb-Sb相互作用。磁测量表明，CuNiSb 2 -AP是保利顺磁性的。第一性原理计算和实验电阻率测量表明，CuNiSb 2 -AP是金属。塞贝克系数低和热导率高表明CuNiSb 2不是潜在的热电材料。通过化学气相传输来生长单晶。高压样品（CuNiSb 2通过在700°C和8 GPa下压制CuNiSb 2 -AP制备（-8 GPa）。但是，单晶和CuNiSb 2 -8 GPa的结构最适合P 3 m 1空间群中的无序金属结构，这在透射电子显微镜下得到了证实。
更新日期：2020-10-05
中文翻译：
常压和高压CuNiSb2：金属有序和金属无序的NiAs型衍生物。
矿物Zlatogorite，CuNiSb 2，在实验室中合成的第一次通过在环境压力下退火元件（CuNiSb 2 -AP）。同步加速器粉末X射线衍射数据的Rietveld精炼表明，CuNiSb 2 -AP在NiAs衍生的结构（P 3 m 1，＃164）中以Cu和Ni有序地结晶。该结构通过面共享由交替的NiSb 6和CuSb 6八面体层组成。代替金属无序的NiAs型结构（P 6 3 / mmc，＃194）通过有序相的较低能量通过第一性原理计算得到验证。原子间晶体轨道哈密顿量，电子定位功能和电荷密度分析显示，在CuNiSb 2 -AP中强的Ni-Sb，Cu-Sb和Cu-Ni键和长的弱Sb-Sb相互作用。磁测量表明，CuNiSb 2 -AP是保利顺磁性的。第一性原理计算和实验电阻率测量表明，CuNiSb 2 -AP是金属。塞贝克系数低和热导率高表明CuNiSb 2不是潜在的热电材料。通过化学气相传输来生长单晶。高压样品（CuNiSb 2通过在700°C和8 GPa下压制CuNiSb 2 -AP制备（-8 GPa）。但是，单晶和CuNiSb 2 -8 GPa的结构最适合P 3 m 1空间群中的无序金属结构，这在透射电子显微镜下得到了证实。
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