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 (P
m1, #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 P
m1 space group, corroborated
by transmission electron microscopy.