ChemInform Abstract: Crystal Structure of the Low‐Temperature Modification α‐TiBr3.

Abstract

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Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides

“…At 160 K the Ti-Ti distances within the distorted honeycomb net are 3.36 and 3.59 Å [70], so the dimerization is not as strong at this temperature, 60 K below the transition, as it is in MoCl 3 and TcCl 3 ( Table 2) at room temperature. A structural phase transition is also reported for TiBr 3 , with a triclinic low temperature structure (P1) [88], and this same triclinic structure was also later reported for TiCl 3 [89].…”

First-principles investigations of F and Cl impurities in NaAlH4

“…Calculations of F 2 and Cl 2 revealed they were unstable by 10.19 and 6.47 eV, respectively, with respect to the reservoirs listed above. The ordered-vacancy rhombohedral perovskite structure of TiF 3 [29] ( H = 3.41 eV, relative to the reservoirs above), is reasonably well reproduced in this study, but the hexagonal layered structure of ␣-TiCl 3 [30] displays some discrepancies with experiment. In addition to a slight calculated triclinic distortion in this study, there is an overestimation of the interlayer spacing in TiCl 3 .…”

Application of Solid-State 209Bi NMR to the Structural Characterization of Bismuth-Containing Materials

“…Bismuth acetate has only one bismuth site in the asymmetric unit, with a coordination environment described as an irregular, nine-vertex polyhedron. The lone electron pair of the bismuth atom occupies a considerable amount of space (i.e., displays stereochemical activity), forcing the bidentate acetato ligands into positions on one side of the Bi atom . As a result, the spherically asymmetric distribution of atoms results in a large quadrupolar interaction, as reflected in the expansive 209 Bi NMR pattern (Figure ).…”

“…Ab initio calculations using Gaussian 03 were performed on bismuth nitrate pentahydrate, nonaaquabismuth triflate, and bismuth acetate on Dell Precision workstations. Atomic coordinates were input from the crystal structures reported in the literature. − For the first two compounds, calculations were carried out on clusters composed of a central bismuth atom and coordinating organic moieties. However, for bismuth acetate, a larger structural unit was utilized (see Supporting Information for details).…”