A new compound Cu 4 TiTe 4 in the Cu−Ti−Te ternary system is prepared using high-temperature solid-state synthesis and characterized by single-crystal X-ray diffraction and energy-dispersive X-ray spectroscopy. The average structure of Cu 4 TiTe 4 crystallizes in the cubic space group P4̅ 3m (cP9; a = 5.9484(1) Å) and adopts the Cu 4 TiSe 4 structure type. Like Cu 4 TiSe 4 , it shows positional disorder in one of the two Cu sites. The three-dimensional structure of Cu 4 TiTe 4 is viewed as a cubic close-packed (ccp) array of Te, where half of the tetrahedral holes are orderly occupied by three Cu and one Ti and the disordered Cu atoms effectively occupied 1/4 of the octahedral holes. The calculated density of states (DOS) discerns that the compound is a narrow-bandgap semiconductor, and the crystal orbital Hamilton population (COHP) analysis shows that though the individual Cu−Te short contact is relatively weak compared to the Ti−Te contact, Cu−Te bonds largely contribute toward the overall stability. Due to the unique atomic arrangements, some Te atoms in the unit cell have unsaturated coordination, which presents 5s 2 lone pairs on the Te atoms. This has been confirmed by the density of states (DOS) and electron localization function (ELF) calculations.
The ternary phase with the composition Ni 3 InSb has been synthesized by high-temperature synthesis and structurally characterized by a combination of X-ray analysis, neutron diffraction analysis, and theoretical calculations. The structure of Ni 3 InSb crystallizes in the orthorhombic space group Pnma with lattice constants a = 7.111(3) Å, b = 5.193(3) Å, and c = 8.2113(2) Å. The crystal structure contains ∼20 atoms in its unit cell, which are distributed over four crystallographically independent positions (two Ni, one In, and one Sb). The crystal structure can be considered as a ternary substitutional variant of Ni 3 Sn 2 (Pnma, no. 62), where a trivalent In and a pentavalent Sb orderly occupy two tetravalent Sn sites of Ni 3 Sn 2 . This site decoration pattern of two neighboring elements, In and Sb, is unique and confirmed by first principles total energy calculations. The crystal structure can be described by two building units: Ni 2 Sb (building unit of Ni 2 In) and NiIn (NiAs-type). They alternate in the crystal structure and form infinite acslabs (puckered), and the slabs are stacked along [010]. A triangular lattice formed by Ni atoms indicates the existence of a geometrically frustrated structure. The calculated density of states and crystal orbital Hamilton population enlighten the stability and bonding characteristics of the structure.The temperature-dependent neutron diffraction study down to 5 K reveals that the crystal structure remains in the same orthorhombic symmetry with a weak anomaly in the lattice parameters at ∼100 K. Detailed temperature-and magnetic field-dependent magnetic properties of the title phase Ni 3 InSb show spin-glass-or spin-disorder-like behaviors below ∼300 K with an unusual magnetic behavior below 100 K, where an enhancement of magnetization with a decrease of the coercive field has been found.
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