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The following are the main features [4] of the latest version of OctaDist: Structural distortion analysis Determination of regular and irregular distorted octahedral molecular geometry; Octahedral distortion parameters [5] [6] [7] Volume of the octahedron; Tilting distortion parameter for perovskite complex [8] Molecular graphics. 3D modelling ...
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
The term "octahedral" is used somewhat loosely by chemists, focusing on the geometry of the bonds to the central atom and not considering differences among the ligands themselves. For example, [Co(NH 3 ) 6 ] 3+ , which is not octahedral in the mathematical sense due to the orientation of the N−H bonds, is referred to as octahedral.
In Sn 6 O 4 (OH) 4 clusters, the six tin atoms form an octahedral array with alternate faces of the octahedron occupied by an oxide or hydroxide moiety, each bonded in a μ 3-binding mode to three tin atoms. [8] Crystal structures have been reported for compounds with the formula Sn 6 O 4 (OR) 4, where R is an alkoxide such as a methyl or ethyl ...
Examples of the capped octahedral molecular geometry are the heptafluoromolybdate (MoF − 7) and the heptafluorotungstate (WF − 7) ions. [3] [4] The "distorted octahedral geometry" exhibited by some AX 6 E 1 molecules such as xenon hexafluoride (XeF 6) is a variant of this geometry, with the lone pair occupying the "cap" position.
Structure of iodine heptafluoride, an example of a molecule with the pentagonal-bipyramidal coordination geometry. In chemistry, a pentagonal bipyramid is a molecular geometry with one atom at the centre with seven ligands at the corners of a pentagonal bipyramid. A perfect pentagonal bipyramid belongs to the molecular point group D 5h.