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Interpenetration of a 3D Icosahedral M@Ni12 (M=Al, Ga) Framework with Porphyrin-Reminiscent Boron Layers in MNi9B8

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons126933

Zheng,  Qiang
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126896

Wagner,  Frank R.
Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126787

Ormeci,  Alim
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126806

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

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126556

Burkhardt,  Ulrich
Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126835

Schmidt,  Marcus
Marcus Schmidt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126838

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

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126626

Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126726

Leithe-Jasper,  Andreas
Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Zheng, Q., Wagner, F. R., Ormeci, A., Prots, Y., Burkhardt, U., Schmidt, M., et al. (2015). Interpenetration of a 3D Icosahedral M@Ni12 (M=Al, Ga) Framework with Porphyrin-Reminiscent Boron Layers in MNi9B8. Chemistry – A European Journal, 21(46), 16532-16540. doi:10.1002/chem.201502266.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0029-00B5-3
Abstract
Two ternary borides MNi9 B8 (M=Al, Ga) were synthesized by thermal treatment of mixtures of the elements. Single-crystal X-ray diffraction data reveal AlNi9 B8 and GaNi9 B8 crystallizing in a new type of structure within the space group Cmcm and the lattice parameters a=7.0896(3) A, b=8.1181(3) A, c=10.6497(4) A and a=7.0897(5) A, b=8.1579(4) A, c=10.6648(7) A, respectively. The boron atoms build up two-dimensional layers, which consist of puckered [B16 ] rings with two tailing B atoms, whereas the M atoms reside in distorted vertices-condensed [Ni12 ] icosahedra, which form a three-dimensional framework interpenetrated by boron porphyrin-reminiscent layers. An unusual local arrangement resembling a giant metallo-porphyrin entity is formed by the [B16 ] rings, which, due to their large annular size of approximately 8 A, chelate four of the twelve icosahedral Ni atoms. An analysis of the chemical bonding by means of the electron localizability approach reveals strong covalent BB interactions and weak NiNi interactions. Multi-center dative BNi interaction occurs between the Al-Ni framework and the boron layers. In agreement with the chemical bonding analysis and band structure calculations, AlNi9 B8 is a Pauli-paramagnetic metal.