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Novel Barium Beryllates Ba[Be2N2] and Ba3[Be5O8]: Syntheses, Crystal Structures and Bonding Properties

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Leoni,  S.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Niewa,  R.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Akselrud,  L.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Prots,  Y.
Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Schnelle,  W.
Walter Schnelle, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kniep,  R.
Rüdiger Kniep, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Leoni, S., Niewa, R., Akselrud, L., Prots, Y., Schnelle, W., Göksu, T., et al. (2005). Novel Barium Beryllates Ba[Be2N2] and Ba3[Be5O8]: Syntheses, Crystal Structures and Bonding Properties. Zeitschrift für anorganische und allgemeine Chemie, 631(10), 1818-1824. doi:10.1002/zaac.200500117.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0015-2C85-5
Abstract
Ba[Be2N2] was prepared as a yellow-green microcrystalline powder by reaction of Ba2N with Be3N2 under nitrogen atmosphere. The crystal structure Rietfeld refinements (space group I4/mcm, a = 566.46(5) pm, c = 839.42(9) pm, Rint = 4.73 %, Rprof = 9.16 %) reveal the compound to crystallize as an isotype of the nitridoberyllates A[Be2N2] (A = Ca, Sr) consisting of planar 4.82 nets equation image of mutually trigonal planar coordinated Be and N species. Averaged magnetic susceptibility values for the anion [(Be2N2)2−] determined from measurements on A[Be2N2] with A = Mg, Ca, Ba allow to derive a diamagnetic increment for N3− χdia = (−13±1stat.) · 10−6emu mol−1. Colorless Ba3[Be5O8] was first obtained as an oxidation product of Ba[Be2N2] in air. The crystal structure was solved and refined from single crystal X-ray diffaction data (space group Pnma, a = 942.9(1) pm, b = 1163.47(7) pm, c = 742.1(1) pm, R1 = 2.99 %, wR2 = 7.15 %) and contains infinite rods of Be in trigonal planar, tetrahedral and 3 + 1 coordination by O. The crystal structure is discussed in context with other known oxoberyllates. Electronic structure calculations and electron localization function diagrams for both compounds support the classification as nitrido- and oxoberyllate, respectively.