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- W2033720943 abstract "The reaction of Nb, S, and Br2 in a sealed quartz ampoule at 550°C yielded Nb3SBr7. The structure of Nb3SBr7 determined by the single-crystal X-ray diffraction method (P3m1, a= 7.1012(6) Å, c = 6.3040(9) Å, V = 275.30(9) Å3, Z = 1, dcalc = 5.248(2) g/cm3, R = 0.0395, Rw = 0.0392) consists of one-layer packing of {[Nb3SBr3]Br6/2Br3/3}2∞ layers. The molecular orbitals of the model anions [Nb3Br13]5- and [Nb3SBr12]5-, which involve the triangle Nb3 cluster with the nearest ligand environment in the structures of Nb3Br8 and Nb3SBr7, respectively, were calculated by applying the extended Hückel method. The HOMO in [Nb3Br13]5- has slightly metal-metal bonding character which is consistent with an Nb-Nb bond length increase from 2.88 Å in a seven-electron Nb3Br8 to 2.896(1) Å in a six-electron Nb3SBr7. The bonding schemes are in accordance with magnetic properties of Nb3Br8, which is paramagnetic, and Nb3SBr7, which is diamagnetic." @default.
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- W2033720943 date "1995-12-01" @default.
- W2033720943 modified "2023-09-23" @default.
- W2033720943 title "Niobium Thiobromide, Nb3SBr7, with Triangle Nb3 Cluster: Structure and Bonding" @default.
- W2033720943 doi "https://doi.org/10.1006/jssc.1995.1413" @default.
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