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• W2897603083 abstract "Transparent and nearly colorless single crystals of r ‐LiB 13 C 2 were obtained by reaction of boron with Li 2 CO 3 in a Cu melt at 1250–1300 °C. The structure analysis [ R 3 m, a = 5.6535(1), c = 12.5320(2) Å, 421 independent reflections, 22 parameters, R 1 = 0.034, wR 2 = 0.093] revealed a crystal structure that can be described as a filling variant of rhombohedral B 13 C 2 . Li + is located in a void above or below the linear CBC unit. The site occupation is close to 50 % resulting in an electron‐precise composition according to Wade's rules if a positive charge is given to the CBC entity: Li + (B 12 ) 2– (CBC) + . The displacement parameters of the CBC unit indicate disorder in the [001] direction, that relates to the short Li–C distance and the partial occupation of the Li + site. The composition is confirmed by EELS measurements of single crystals. Band gap calculations give a value of 2.94 eV, which is in agreement to the crystals being colorless. The evaluation of the electron density by application of the QTAIM formalism as proposed by Bader modifies the assignment pictured above according to Wade's rules. In agreement to the electronegativities the carbon atoms carry a negative charge (–2.31/–2.42) and the effective charges are: Li +0.81 (B 12 ) +2.02 (CBC) –2.83 ." @default.
• W2897603083 created "2018-10-26" @default.
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• W2897603083 date "2018-10-07" @default.
• W2897603083 modified "2023-10-16" @default.
• W2897603083 title "Synthesis and Characterization of Li-containing Boron Carbide <i>r</i> -Li_~1 B₁₃ C₂" @default.
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• W2897603083 doi "https://doi.org/10.1002/zaac.201800289" @default.
• W2897603083 hasPublicationYear "2018" @default.
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