Abstract
The use of lattice energy minimization techniques to generate the structures of titanium dioxide polymorphs is demonstrated, given cell dimensions and contents without symmetry or geometry assumptions. The method yields the structures of rutile, anatase and brookite and, additionally, the TiO2(II) structure. Combined with cell data from, for example, powder diffraction, the procedure will be of value in crystal structure solution.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
