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OctaDist

OctaDist (Octahedral Distortion calculator) is an inorganic chemistry and crystallography program for computing the distortion parameters, such as distance and angle distortions, in coordination complexes. These parameters are usually used for tracking the structural change of the transition metal compounds. For example, the distortion in spin-crossover complex increases when the electronics spin-state changes from low-spin to high-spin, and vice versa. OctaDist can also be used to study other kinds of metal complexes such as perovskite and metal-organic frameworks (MOFs).

Further information

Status

Github release Release-date Github Download All releases Python package

OctaDist Forum

We are always happy to hear from the users. Please post your questions at OctaDist Forum. We will answer them as soon as possible.

Citation

Please cite this project when you use OctaDist for scientific publication:

Ketkaew, R.; Tantirungrotechai, Y.; Harding, P.; Chastanet, G.; Guionneau, P.; Marchivie, M.; Harding, D. J. OctaDist: A Tool for Calculating Distortion Parameters in Spin Crossover and Coordination Complexes. Dalton Trans., 2021, 50, 1086-1096. https://doi.org/10.1039/D0DT03988H

BibTeX

@article{Ketkaew2021,
  doi = {10.1039/d0dt03988h},
  url = {https://doi.org/10.1039/d0dt03988h},
  year = {2021},
  publisher = {Royal Society of Chemistry ({RSC})},
  volume = {50},
  number = {3},
  pages = {1086--1096},
  author = {Rangsiman Ketkaew and Yuthana Tantirungrotechai and Phimphaka Harding and Guillaume Chastanet and Philippe Guionneau and Mathieu Marchivie and David J. Harding},
  title = {OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes},
  journal = {Dalton Transactions}
}

Source code

The source code is available at OctaDist Github repository. To get notified when a new version of OctaDist is released, please register at Registration for OctaDist Notification.

Bug report

For reporting bugs in OctaDist, please submit issues on OctaDist Github.

Project team

Rangsiman Ketkaew, Yuthana Tantirungrotechai, Phimphaka Harding, Guillaume Chastanet, Philippe Guionneau, Mathieu Marchivie, and David J. Harding,