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OctaDist is computer software for crystallography and inorganic chemistry program. It is mainly used for computing distortion parameters of coordination complex such as spin crossover complex (SCO), magnetic metal complex and metal–organic framework (MOF).
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.
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 ...
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.
In a crystal structure the coordination geometry of an atom is the geometrical pattern of coordinating atoms where the definition of coordinating atoms depends on the bonding model used. [1] For example, in the rock salt ionic structure each sodium atom has six near neighbour chloride ions in an octahedral geometry and each chloride has ...
Six spheres surround an octahedral voids with three spheres coming from one layer and three spheres coming from the next layer. Structures of many simple chemical compounds, for instance, are often described in terms of small atoms occupying tetrahedral or octahedral holes in closed-packed systems that are formed from larger atoms.
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