H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile

Other| June 01, 1995 H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile R. Jeffrey Swope; R. Jeffrey Swope University of Colorado, Department of Geological Sciences, Boulder, CO, United States Search for other works by this author on: GSW Google Scholar Joseph R. Smyth; Joseph R. Smyth Search for other works by this author on: GSW Google Scholar Allen C. Larson Allen C. Larson Search for other works by this author on: GSW Google Scholar American Mineralogist (1995) 80 (5-6): 448–453. https://doi.org/10.2138/am-1995-5-604 Article history first online: 02 Mar 2017 Cite View This Citation Add to Citation Manager Share Icon Share Twitter LinkedIn Tools Icon Tools Get Permissions Search Site Citation R. Jeffrey Swope, Joseph R. Smyth, Allen C. Larson; H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile. American Mineralogist 1995;; 80 (5-6): 448–453. doi: https://doi.org/10.2138/am-1995-5-604 Download citation file: Ris (Zotero) Refmanager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search Dropdown Menu toolbar search search input Search input auto suggest filter your search All ContentBy SocietyAmerican Mineralogist Search Advanced Search Abstract The crystal structure of natural hydrous rutile from a mantle eclogite nodule has been refined from single-crystal neutron diffraction data collected at 24 K. The chemical composition was 95.52 wt% TiO2, 0.74 wt% Fe2O3, 0.68 wt% Al2O3, 1.16 wt% Cr2O3, 1.86 wt% Nb2O5, and 0.04 wt% MnO, with approximately 13000 ppm OH−, as estimated by IR spectroscopy.The position of the H atom was located by examining the negative residuals in the difference Fourier maps. The refined position is near the shared edge of the cation octahedron at x/a = 0.42(1), y/b = 0.50(1), and z/c = 0 with a site occupancy of 2.7%, which is consistent with the H concentration estimated by IR spectroscopy. The O-H bond distance is 1.05 Å and the OH vector is in the (001) plane, which is consistent with the strong ω-polarization of the OH absorption observed in the IR spectra.Single-crystal X-ray data were collected from a synthetic anhydrous rutile crystal and a hydrous rutile crystal from the same mantle nodule as the sample used in the neutron study. The detailed X-ray structures of both rutiles were compared and no significant differences were found; the a/c ratios and the O position were identical within error. Therefore, we conclude that the addition of H into rutile for the purpose of charge-balancing excess 3 + cations does not significantly change the structure. This content is PDF only. Please click on the PDF icon to access. First Page Preview Close Modal You do not have access to this content, please speak to your institutional administrator if you feel you should have access.