title: Crystal structure refinement and bonding patterns of CrB4: a boron-rich boride with a framework of tetrahedrally coordinated B atoms.
abstract: Crystals of chromium tetraboride, a recently proposed candidate superhard material, have been grown for the first time to allow for a first structure refinement of the compound [orthorhombic, space group Immm (No. 71), a = 474.82(8) pm, b = 548.56(8) pm, and c = 287.17(4) pm, R value (all data) = 0.018]. The previously proposed structure model is confirmed, and accurate interatomic distances are presented for the first time. First-principles electronic structure calculations emphasize the unique framework of three-dimensionally linked B atoms that are tetrahedrally coordinated and carry a slightly negative charge. All B-B bonding is of the 2-center 2-electron type. CrB(4) is metallic with a pseudogap at the Fermi level.
authors: Eduard-Zintl-Institute of Inorganic and Physical Chemistry, Technische Universität Darmstadt, Petersenstrasse 18, 64287 Darmstadt, Germany.
authors: Arno
authors: A
authors: Knappschneider
authors: Christian
authors: C
authors: Litterscheid
authors: Joshua
authors: J
authors: Kurzman
authors: Ram
authors: R
authors: Seshadri
authors: Barbara
authors: B
authors: Albert