Citation:
LEI Xiao-Wu, YUE Cheng-Yang, ZHAI Xiu-Rong, YIN Ling, LIU Rui-Qiu. Synthesis and Crystal Structure of SmCu7.73In3.27: a New 3D Framework Based on [Cu5In4M4] (M=Cu/In) Cluster[J]. Chinese Journal of Structural Chemistry,
2015, 34(2): 272-278.
doi:
10.14102/j.cnki.0254-5861.2011-0355
Synthesis and Crystal Structure of SmCu7.73In3.27: a New 3D Framework Based on [Cu5In4M4] (M=Cu/In) Cluster
摘要:
A new intermetallic compound, SmCu7.73In3.27, has been synthesized by solid-state reaction of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction study. SmCu7.73In3.27 crystallizes in tetragonal space group P4/mbm with a=8.6213(4), c=10.2538(9), V=762.13(8)Å3, Z=4, Mr=1018.90, Dc=8.880 g/cm3, μ=38.244 mm-1, F(000)=1789, and the final R=0.0374 and wR=0.0836 for 514 observed reflections with I>2σ(I). The structure of SmCu7.69In3.31 belongs to a new structure type and features a three-dimensional (3D) [Cu5In2M4] (M=Cu/In) framework composed of [Cu5In4M4] clusters interconnected via sharing In atoms as well as Cu-In and In-In bonds. The Sm atoms are located in the one-dimensional (1D) tunnels along the c-axis. The structural relationship of the title compound with other similar Sm-Cu-In phases was also studied. Band structure calculations based on Density Functional Theory (DFT) method indicate that SmCu7.69In3.31 is metallic.
English
Synthesis and Crystal Structure of SmCu7.73In3.27: a New 3D Framework Based on [Cu5In4M4] (M=Cu/In) Cluster
Abstract:
A new intermetallic compound, SmCu7.73In3.27, has been synthesized by solid-state reaction of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction study. SmCu7.73In3.27 crystallizes in tetragonal space group P4/mbm with a=8.6213(4), c=10.2538(9), V=762.13(8)Å3, Z=4, Mr=1018.90, Dc=8.880 g/cm3, μ=38.244 mm-1, F(000)=1789, and the final R=0.0374 and wR=0.0836 for 514 observed reflections with I>2σ(I). The structure of SmCu7.69In3.31 belongs to a new structure type and features a three-dimensional (3D) [Cu5In2M4] (M=Cu/In) framework composed of [Cu5In4M4] clusters interconnected via sharing In atoms as well as Cu-In and In-In bonds. The Sm atoms are located in the one-dimensional (1D) tunnels along the c-axis. The structural relationship of the title compound with other similar Sm-Cu-In phases was also studied. Band structure calculations based on Density Functional Theory (DFT) method indicate that SmCu7.69In3.31 is metallic.
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Key words:
- intermetallic
- / solid state reaction
- / indides
- / crystal structure
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