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- W2146739659 abstract "Ternary compounds M6Ni16Si7 (M=Ti, Zr, Hf) have been investigated by X-ray powder/single crystal and neutron powder diffraction. Compounds with Zr and Hf crystallize in the ordered Th6Mn23 type (Mg6Cu16Si7-type, space group Fm3¯m), whereas Ti6Ni16.7Si7 contains an additional Ni atom partially occupying the 24e site (M2 site, x=0.4637,0,0; occ.=0.119) inside a Ti octahedron; Ti atoms occupy a split position. Ti6Ni16.7Si7 represents a new variant of the filled Th6Mn23 type structure. Ab initio calculations confirm the structural difference: additional Ni atoms favour the 24e site for Ti6Ni16.7Si7, however, for the Zr and Hf-based compounds the unoccupied site renders an energetically lower ground state. Enthalpies of formation of Ti6Ni17Si7, Zr6Ni16Si7, and Hf6Ni16Si7 were calculated to be −68.65, −74.78, and −78.59 kJ/(mol of atoms), respectively." @default.
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- W2146739659 date "2007-02-01" @default.
- W2146739659 modified "2023-10-11" @default.
- W2146739659 title "Crystal chemistry of the G-phases in the {Ti, Zr, Hf}–Ni–Si systems" @default.
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- W2146739659 doi "https://doi.org/10.1016/j.jssc.2006.11.031" @default.
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