skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Two proton positions in the very strong hydrogen bond of serandite, NaMn{sub 2}[Si{sub 3}O{sub 8}(OH)]

Abstract

The crystal structure and hydrogen positions of serandite, NaMn{sub 2}[Si{sub 3}O{sub 8}(OH)], have been refined from single-crystal X-ray and time-of-flight neutron diffraction data at ambient conditions. The proton occupies an asymmetric, double-well position between O3 and O4, confirming one of the shortest asymmetric hydrogen bonds known in minerals with d(O3{hor_ellipsis}O4) = 2.464(1) {angstrom} (X-ray) and 2.467(1) {angstrom} (neutron). The proton position closest to O3 has about 84% occupancy and an O-H distance of 1.078(3) {angstrom}, and the position closest to O4 has an occupancy of 16% and an O-H distance of 1.07(1) {angstrom}. The d(H{hor_ellipsis}O) of these hydrogen bonds is 1.413(3) {angstrom} and 1.41(1) {angstrom}, respectively. Hydrogen bond angles are 164{degree} for H1 and 168{degree} for H2. The Si{sup IV}-OH bond length [1.628(1) {angstrom}] is intermediate in length among the three other Si-O bonds in the dominantly (84%) hydrated Si1 tetrahedron. These new structure data for a very strong hydrogen bond may be useful for extending spectroscopy-structure correlation diagrams into the region of very low energy O-H stretching.

Authors:
; ; ;
Publication Date:
Research Org.:
Univ. of Colorado, Boulder, CO (US)
Sponsoring Org.:
National Science Foundation (NSF); USDOE
OSTI Identifier:
20076088
DOE Contract Number:  
W-7405-ENG-36
Resource Type:
Journal Article
Journal Name:
American Mineralogist
Additional Journal Information:
Journal Volume: 85; Journal Issue: 5-6; Other Information: PBD: May-Jun 2000; Journal ID: ISSN 0003-004X
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 58 GEOSCIENCES; SILICATE MINERALS; CRYSTAL STRUCTURE; MOLECULAR STRUCTURE; HYDROGEN; CHEMICAL BONDS; BOND LENGTHS

Citation Formats

Jacobsen, S.D., Smyth, J.R., Swope, R.J., and Sheldon, R.I. Two proton positions in the very strong hydrogen bond of serandite, NaMn{sub 2}[Si{sub 3}O{sub 8}(OH)]. United States: N. p., 2000. Web. doi:10.2138/am-2000-5-613.
Jacobsen, S.D., Smyth, J.R., Swope, R.J., & Sheldon, R.I. Two proton positions in the very strong hydrogen bond of serandite, NaMn{sub 2}[Si{sub 3}O{sub 8}(OH)]. United States. doi:10.2138/am-2000-5-613.
Jacobsen, S.D., Smyth, J.R., Swope, R.J., and Sheldon, R.I. Thu . "Two proton positions in the very strong hydrogen bond of serandite, NaMn{sub 2}[Si{sub 3}O{sub 8}(OH)]". United States. doi:10.2138/am-2000-5-613.
@article{osti_20076088,
title = {Two proton positions in the very strong hydrogen bond of serandite, NaMn{sub 2}[Si{sub 3}O{sub 8}(OH)]},
author = {Jacobsen, S.D. and Smyth, J.R. and Swope, R.J. and Sheldon, R.I.},
abstractNote = {The crystal structure and hydrogen positions of serandite, NaMn{sub 2}[Si{sub 3}O{sub 8}(OH)], have been refined from single-crystal X-ray and time-of-flight neutron diffraction data at ambient conditions. The proton occupies an asymmetric, double-well position between O3 and O4, confirming one of the shortest asymmetric hydrogen bonds known in minerals with d(O3{hor_ellipsis}O4) = 2.464(1) {angstrom} (X-ray) and 2.467(1) {angstrom} (neutron). The proton position closest to O3 has about 84% occupancy and an O-H distance of 1.078(3) {angstrom}, and the position closest to O4 has an occupancy of 16% and an O-H distance of 1.07(1) {angstrom}. The d(H{hor_ellipsis}O) of these hydrogen bonds is 1.413(3) {angstrom} and 1.41(1) {angstrom}, respectively. Hydrogen bond angles are 164{degree} for H1 and 168{degree} for H2. The Si{sup IV}-OH bond length [1.628(1) {angstrom}] is intermediate in length among the three other Si-O bonds in the dominantly (84%) hydrated Si1 tetrahedron. These new structure data for a very strong hydrogen bond may be useful for extending spectroscopy-structure correlation diagrams into the region of very low energy O-H stretching.},
doi = {10.2138/am-2000-5-613},
journal = {American Mineralogist},
issn = {0003-004X},
number = 5-6,
volume = 85,
place = {United States},
year = {2000},
month = {6}
}