Related Experiment Video
Updated: Jun 10, 2026
Synthesis of a Thiol Building Block for the Crystallization of a Semiconducting Gyroidal Metal-sulfur Framework
Published on: April 9, 2018
Synthesis, crystal and electronic structures, and physical properties of caged ternary Cu-rich antimonide:
Wu-Zui Zheng1, Peng Wang, Li-Ming Wu
1Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China.
Abstract:
A new caged Cu-rich antimonide, BaCu(7.31(3))Sb(5), was obtained from a direct combination of the elements in a graphite crucible under a high vacuum by a solid state reaction, and the structure was determined by the single-crystal X-ray diffraction method to be hexagonal P6(3)/mmc (No.194), with a = 7.0154(4) A, c = 12.5423(14) A, V = 534.58(7) A(3), and Z = 2. BaCu(7.31(3))Sb(5) is the first antimonide member of the BaNi(9)P(5)-type barium copper pnictides with a Cu2 site occupancy of 43.7(9)%, and the structure building unit is a 30-vertex Cu(18)Sb(12) cage centered by a Ba atom. The Cu(18)Sb(12) cages form chains along the c axis by sharing the opposite hexagonal (Cu2)(3)(Sb2)(3) faces. Such a cage chain shares (Cu1)(2)(Sb1)(2) rhomboidal faces with six neighboring chains along the [100], [010], and [110] directions to generate a 3D condensed metallic network. The electronic structure calculations by CASTEP indicate the metallic nature, which matches well with the metallic electrical conductivity, small Seebeck coefficient, and Pauli paramagnetism. The calculated formation energies indicate that BaCu(7.5)Sb(5)[triple bond]Ba(2)Cu(15)Sb(10) with the Cu2 site half occupied is the energetically favorable stoichiometry compared with Ba(2)Cu(12)Sb(10) (empty Cu2 site) and Ba(2)Cu(18)Sb(10) (fully occupied Cu2 site).
More Related Videos
10:42Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of Chalcogenidoplumbates(II or IV)
Published on: December 29, 2016
04:09Demonstrating the Simplicity and In Situ Temperature Monitoring of the Mechanochemical Synthesis of Metal Chalcogenides Suitable for Thermoelectrics
Published on: August 30, 2024
Related Concept Videos
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
01:24The Seven Crystal Systems: Overview
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:42Valence Bond Theory
01:26Imperfections in Crystal Structure: Stoichiometric Point Defects