LiB12PC, the first boron-rich metal boride with phosphorus--synthesis, crystal structure, hardness, spectroscopic investigations.
作者： Natascha Vojteer , Vanessa Sagawe , Julia Stauffer , Melanie Schroeder , Harald Hillebrecht
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摘要: We present synthesis, crystal structure, hardness, and IR/Raman UV/Vis spectra of a new compound with the mean composition LiB12PC. Transparent single crystals were synthesised from Ga, Li, B, red phosphorus C at 1500 °C in boron nitride crucibles welded Ta ampoules. Depending on type used for synthesis we obtained colourless, brown slightly different P/C ratios. Colourless LiB12PC crystallizes orthorhombic space group Imma (No. 74) a=10.188(2) A, b=5.7689(11) A, c=8.127(2) A Z=4. Brown LiB12P0.89C1.11 is very similar, but lower P content. Red LiB12P1.13C0.87 have larger unit cell a=10.4097(18) A, b=5.9029(7) A, c=8.2044(12) A. EDX measurements confirm that contain more than other ones. The structure characterized by covalent network B12 icosahedra connected exohedral BB bonds PP, PC or CC units. Li atoms are located interstitials. closely related to MgB7, LiB13C2 ScB13C. fulfils electron counting rules Wade also Longuet-Higgins. Measurements Vickers micro-hardness (HV=27 GPa) revealed hard material. optical band gaps match colours crystals. Furthermore report IR Raman spectra.
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