Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement.

ABSTRACT: Water is an essential chemical compound for living organisms, and twenty of its different crystal solid forms (ices) are known. Still, there are many fundamental problems with these structures such as establishing the correct positions and thermal motions of hydrogen atoms. The list of ice structures is not yet complete as DFT calculations have suggested the existence of additional and - to date - unknown phases. In many ice structures, neither neutron diffraction nor DFT calculations nor X-ray diffraction methods can easily solve the problem of hydrogen atom disorder or accurately determine their anisotropic displacement parameters (ADPs). Here, accurate crystal structures of H₂O, D₂O and mixed (50%H₂O/50%D₂O) ice VI obtained by Hirshfeld atom r

SUBMITTER: Chodkiewicz ML 

PROVIDER: S-EPMC9438488 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature