Yanning Cao

Crystal and band structure of a layered bismuth oxalate: (C3N2H12)[Bi(C2O4)2.5]·H2O

A 2-D oxalate-containing bismuth(III) compound of formula (C3N2H12)[Bi(C2O4)2.5]·H2O has been hydrothermally synthesized and characterized by single crystal X-ray diffraction. The Bi atoms and oxalate units form a 2-D layered structure with a 12-membered aperture. The crystal band structure, calculated by the DFT method, shows that the title compound is an insulator with a band gap of 3.19u2009eV, a value consistent with the experimental value of 3.29u2009eV.

Bis­(ethyl­enedi­ammonium) tetra-μ-oxo-tetrakis­[(nitrilo­triacetato)­titanate(IV)] monohydrate

The asymmetric unit of the title compound, (C2H10N2)2[Ti4O4(C6H6NO6)4], consists of halves of two centrosymmetric tetrameric [Ti4O4{N(CH2COO)3}4]4− anions, two [H3N(CH2)2NH3]2+ cations and a disordered molxadecule of water of crystallization. In the [Ti4O4{N(CH2COO)3}4]4− tetramer, each Ti atom is coordxadinated by one nitriloxadtrixadacetate ligand and two μ-oxo ligands, so that four titanium and four μ-O atoms form an eight-membered ring. The tetramers are connected by hydrogen bonds with [H3N(CH2)2NH3]2+ cations and with water molxadecules, leading to an intricate three-dimensional network.