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Hydrogen bonding interactions in phase A [Mg_(7)Si_(2)O_8(OH)_6] at ambient and high pressure

Kagi, H. and Parise, J. B. and Cho, H. and Rossman, G. R. and Loveday, J. S. (2000) Hydrogen bonding interactions in phase A [Mg_(7)Si_(2)O_8(OH)_6] at ambient and high pressure. Physics and Chemistry of Minerals, 27 (4). pp. 225-233. ISSN 0342-1791. https://resolver.caltech.edu/CaltechAUTHORS:20130731-133509191

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Abstract

Neutron powder diffraction data of phase A (Mg_(7)Si_(2)O_8(OH)_6) were collected at ambient pressure and 3.2 GPa (calculated from the compressibility of phase A) from the deuterated compound, and the structure was refined using the Rietveld method. The derived crystal structure implies that hydrogen atoms occupy two distinct sites in phase A, both forming hydrogen bonds of different lengths with the same oxygen atom. This picture is supported by IR spectra, which exhibit two absorption bands at 3400 and 3513 cm^(−1) corresponding to OH stretching vibrations, and proton NMR spectra, which display two peaks with equal intensities and isotropic chemical shifts of 3.7 and 5 ppm. The D-D distance [D(1)-D(2) distance] at ambient pressure was found to be 2.09 ± 0.02 Å from the neutron diffraction data and 2.09 ± 0.05 Å from the NMR spectra. At 3.2 GPa, there is no statistically significant increase in the O-D interatomic distance while the hydrogen bonding interaction D···O appears to increase for one of the hydrogen sites, D(1), which has the stronger hydrogen bonding interaction compared with the other hydrogen, D(2), at ambient pressure. The O-D bond valences, determined indirectly from the D···O distances were 0.86 and 0.91 at ambient pressure, and 0.83 and 0.90 at 3.2 GPa, for D(1) and D(2), respectively.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1007/s002690050251DOIArticle
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ORCID:
AuthorORCID
Rossman, G. R.0000-0002-4571-6884
Additional Information:© 2000 Springer-Verlag. Received: 21 April 1999; Revised, accepted: 30 September 1999. This work is supported in part by the US National Science Foundation (EAR-9710158 to JBP. EAR-9804871 to GRR), by a Grant-in-Aid for Encouragement of Young Scientists (10740256) to HK from the Ministry of Education, Science, and Culture, Japan, and by the Earthquake Research Institute cooperative research program. The Pacific Northwest National Laboratory is operated for the US Department of Energy by the Battelle Memorial Institute under contract DEAC06-76RLO-1830. JSL acknowledges support from the UK Engineering and Physical Sciences Research Council. HK was a postdoctoral fellow supported by JSPS (Japan Society for Promotion of Science). We are grateful to Dr. R.J. Nelmes for full access to the Paris-Edinburgh facilities and techniques at ISIS, to the Rutherford Appleton Laboratory for the provision of ISIS beamtime, and to Dr. G. Gwanmesia for his help on the synthesis of forsterite. We thank Drs. D.H. Lindsley, K. Tan, and Q. Zeng for help in the hydrothermal synthesis of deuterated brucite. Comments from the anonymous reviewers greatly improved the manuscript. The MPI publication number is 259.
Funders:
Funding AgencyGrant Number
NSFEAR-9710158
NSFEAR-9804871
Ministry of Education, Culture, Sports, Science and Technology (MEXT)10740256
Earthquake Research InstituteUNSPECIFIED
Engineering and Physical Sciences Research Council (EPSRC)UNSPECIFIED
Japan Society for the Promotion of Science (JSPS)UNSPECIFIED
Subject Keywords:Hydrogen bonding; Neutron diffraction; Dense hydrous magnesium silicate (DHMS); Crystal structure; High pressure
Other Numbering System:
Other Numbering System NameOther Numbering System ID
MPI publication259
Issue or Number:4
Record Number:CaltechAUTHORS:20130731-133509191
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20130731-133509191
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:39680
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:01 Aug 2013 14:32
Last Modified:03 Oct 2019 05:09

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