Tennantite: multi-temperature crystal structure, phase transition and electronic structure of synthetic Cu_(12)As_4S_(13)

Alexey A. Yaroslavzev; Andrei V. Mironov; Alexey N. Kuznetsov; Alexander P. Dudka; Olga N. Khrykina

首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Tennantite: multi-temperature crystal structure, phase transition and electronic structure of synthetic Cu_(12)As_4S_(13)

【24h】

Tennantite: multi-temperature crystal structure, phase transition and electronic structure of synthetic Cu_(12)As_4S_(13)

机译：鸟网：多温晶体结构，相变和合成Cu_（12）AS_4S_（13）的电子结构

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The structure of synthetic tennantite Cu_(12)As_4S_(13) was investigated at various temperatures in the 90-293 K range. It crystallizes in space group I4-bar3m. No structural transformation was observed in this temperature range. The structures were refined in anharmonic approximation for atomic displacements and electron density maps were refined using the maximum entropy method. Both approaches indicate a noticeable static disorder of the copper atoms in the triangular sulfur coordination and neighbouring site at high temperatures, whereas these split copper sites are well defined at lower temperatures. One particle potential is used to describe the behaviour of atoms at these copper sites. Such behaviour may be the structural reason for changes in magnetic properties.

机译：在90-293k范围内的各种温度下研究了合成鸟氨酸铈酸盐（12）AS_4S_（13）的结构。它在太空组I4-BAR3M中结晶。在该温度范围内没有观察到结构转变。该结构在ANHARMONIC近似下精制原子位移，并且使用最大熵方法改进了电子密度图。两种方法表明三角形硫配位和高温下的邻近部位中铜原子的明显静态紊乱，而这些分裂铜位点在较低温度下很好地定义。一种粒子潜力用于描述这些铜部位的原子的行为。这种行为可以是磁性变化的结构原因。

著录项

来源
《Acta Crystallographica, Section B. Structural science, crystal engineering and materials》 |2019年第4期|共9页
作者
Alexey A. Yaroslavzev; Andrei V. Mironov; Alexey N. Kuznetsov; Alexander P. Dudka; Olga N. Khrykina;
展开▼
作者单位

Technological Institute for Superhard and Novel Carbon Materials 142190 Troitsk Moscow Russian Federation;

Department of Chemistry Moscow State University 119992 Moscow Russian Federation;

Department of Chemistry Moscow State University 119992 Moscow Russian Federation;

Shubnikov Institute of Crystallography of Federal Scientific Research Centre 'Crystallography and Photonics' Russian Academy of Sciences Leninskiy Prospekt 59 119333 Moscow Russian Federation;

Shubnikov Institute of Crystallography of Federal Scientific Research Centre 'Crystallography and Photonics' Russian Academy of Sciences Leninskiy Prospekt 59 119333 Moscow Russian Federation;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词
tennantite; Cu12As4S13; multitemperature structural experiment; maximum entropy method; DFT calculations; phase transition; one particle potential;

机译：网状;CU12AS4S13;多温度结构实验;最大熵方法;DFT计算;相转移;一个粒子势;

相似文献

外文文献
中文文献
专利

1. Tennantite: multi-temperature crystal structure, phase transition and electronic structure of synthetic Cu_(12)As_4S_(13) [J] . Alexey A. Yaroslavzev, Andrei V. Mironov, Alexey N. Kuznetsov, Acta Crystallographica, Section B. Structural science, crystal engineering and materials . 2019,第4期

机译：鸟网：多温晶体结构，相变和合成Cu_（12）AS_4S_（13）的电子结构
2. Syntheses and Crystal Structures of new Selenido- and Selenolto-bridged Copper Clusters: [Cu_(38)Se_(13)(SePh)_(12)(dppb)_6] (1), [Cu(dppp)_2][Cu_(25)Se_4(SePh)_(18)(dppp)_2] (2), [Cu_(36)Se_5(SePh)_(26)(dppa)_4] (3), [Cu_(58)Se_(16)(SePh)_(24)(dppa) [J] . Marco Bettenhausen, Andreas Eichhofer, Dieter Fenske, Zeitschrift fur Anorganische und Allgemeine Chemie . 1999,第4期

机译：新的硒代和硒代桥接的铜团簇的合成和晶体结构：[Cu_（38）Se_（13）（SePh）_（12）（dppb）_6]（1），[Cu（dppp）_2] [Cu_（ 25）Se_4（SePh）_（18）（dppp）_2]（2），[Cu_（36）Se_5（SePh）_（26）（dppa）_4]（3），[Cu_（58）Se_（16）（SePh）_（24）（dppa）
3. CRYSTAL STRUCTURE OF COPPER-RICH UNSUBSTITUTED TENNANTITE, Cu12.5As4S13 [J] . The Canadian Mineralogist . 2005,第2期

机译：富铜的未取代的蒙脱石Cu12.5As4S13的晶体结构
4. X-ray diffraction studies of crystal structures and phase transitions in K1#x2212;x(NH4)xCl mixed salts [C] . Batdemberel G., Fuess H., Munkhbaatar P., International Forum on Strategic Technology . 2011

机译：K 1-X / INF>（NH4） X CL混合盐中晶体结构的X射线衍射研究和相转变
5. I. THE ELECTRONIC STRUCTURE AND SPECTRA OF NI(II)-1,8,8,13,13-PENTAMETHYL-5-CYANO-TRANS-CORRIN CHLORIDE. II. THE ABSOLUTE INTENSITIES AND POLARIZATIONS OF TRANSITIONS OF THE 1,3,5-TRINITROBENZENE ANTHRACENE CRYSTAL. [D] . ECKHARDT, CRAIG JON. 1968

机译：I.Ni（II）-1,8,8,13,13-戊基-5-氰基-反式-科林氯化物的电子结构和光谱。二。 1,3,5-三苯并蒽蒽晶体的绝对强度和跃迁极化。
6. Electronic Structure and Phase Transition in Ferroelectic Sn2P2S6 Crystal [O] . Konstantin Glukhov, Kristina Fedyo, Juras Banys, 2017

机译：铁电Sn2P2S6晶体的电子结构和相变
7. Electronic structure and phonon instabilities in the vicinity of the quantum phase transition and superconductivity of (Sr, Ca) 3 Ir 4 Sn 13 [O] . Tompsett, D. A. 2014

机译：（Sr，Ca）3 Ir 4 Sn 13的量子相变和超导附近的电子结构和声子不稳定性

Tennantite: multi-temperature crystal structure, phase transition and electronic structure of synthetic Cu_(12)As_4S_(13)

摘要

著录项

相似文献

相关主题

期刊订阅