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MgNi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Mg–Ni bond lengths are 2.64 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
MgNi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Mg–Ni bond lengths are 2.64 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
MgCo 3 B 2 , a novel ternary boride in a previously unexplored phase space, was synthesized using the hydride route. In situ powder X-ray diffraction and DFT calculations aided in the discovery of this compound, whose structure was then determined by single-crystal X-ray diffraction. Like the closely related CeCo 3 B 2 , MgCo 3 B 2 crystallizes in centrosymmetric space group P6/mmm (a = 4.883(2) Å, c = 2.926(2) Å at 210 K, Z = 1). Unlike CeCo 3 B 2 , however, it adopts a disordered structure that features a rumpled Kagomé network of Co atoms, and Mg atoms fill the channels of a Co–B framework. Although the structural disorder leads to motifs that are similar to those observed in MgNi 3 B 2 and other related ternary borides, no evidence of an ordered superstructure was found by single-crystal X-ray diffraction or high-resolution powder X-ray diffraction. In the case of CeCo 3 B 2 , boron atoms occupy the center of regular Co 6 trigonal prisms; in MgCo 3 B 2 , boron atoms are shifted from the center of the prism to form B–B dimers with roughly the same length as those found in MgNi 3 B 2 . Magnetic susceptibility data exhibit an unusual temperature dependence that cannot be convincingly modeled by the modified Curie–Weiss equation, consistent with DFT calculations predicting a nonmagnetic ground state. Intrinsic susceptibility at 300 K is 1.42 × 10 –3 emu/mol Oe, which is comparable to that of paramagnetic YCo 3 B 2 and CeCo 3 B 2 with a similar structure and composition. Here, this study showcases the efficacy of combining several methodologies to discover new solids in unexplored phase spaces. This approach includes in situ PXRD data to monitor reactions of precursors upon heating, a diffusion-enhanced synthesis method, and DFT assessment of compound stability.
Electromechanical materials can be used in smart sensor and actuator devices. Yet none performing at low temperatures are available. To meet this need, Pb((MgNi)(1/3)Ta(2/3))03 was synthesized as an electrostrictive ceramic for applications in cryogenic environments. Employing the columbite precursor route, samples with 0% to 100% Ni substitution for Mg were prepared, but only samples with Ni-substitutions less than or equal to 20% yielded primarily the desired perovskite phase. For these compositions the temperature of highest permittivity decreased linearly with increasing Ni content to yield a minimum value of -124 C for 20% Ni-substitution. This composition showed good relaxor dielectric behavior with a maximum relative permittivity of 5890 at 1 kHz. Additionally, in samples with excess MgO, the magnitude of permittivity doubled. In this effort, Pb((MgNi)(1/3)Ta(2/3))03 (PMNiTa) was fabricated to lower its transition temperature by substituting Ni for Mg successively.