Lithium hydroxide, LiOH, at elevated densities

Hermann, Andreas; Ashcroft, Neil W.; Hoffmann, Roald

doi:10.1063/1.4886335

Title: Lithium hydroxide, LiOH, at elevated densities

Journal Article · Mon Jul 14 00:00:00 EDT 2014 · J. Chem. Phys.

DOI:https://doi.org/10.1063/1.4886335· OSTI ID:1210797

Hermann, Andreas; Ashcroft, Neil W.; Hoffmann, Roald

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001057

OSTI ID:: 1210797

Journal Information:: J. Chem. Phys., Vol. 141; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University

Country of Publication:: United States

Language:: English

References (68)

Fine structure and rheological properties of lithium soap-oil dispersions Hotten, B. W.; Birdsall, D. H. Journal of Colloid Science, Vol. 7, Issue 3 https://doi.org/10.1016/0095-8522(52)90074-3	journal	June 1952
Factors Influencing Rate of Carbon Dioxide Reaction with Lithium Hydroxide Boryta, D. A.; Maas, A. J. Industrial & Engineering Chemistry Process Design and Development, Vol. 10, Issue 4 https://doi.org/10.1021/i260040a011	journal	October 1971
Measurement of picomole amounts of carbon dioxide by calorimetry Vurek, G. G.; Warnock, D. G.; Corsey, Roland. Analytical Chemistry, Vol. 47, Issue 4 https://doi.org/10.1021/ac60354a024	journal	April 1975
Refinement of the crystal structure of lithium hydroxide monohydrate Alcock, N. W. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 27, Issue 8 https://doi.org/10.1107/S056774087100459X	journal	August 1971
The experimental electron density in lithium hydroxide monohydrate Hermansson, K.; Thomas, J. O. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 38, Issue 10 https://doi.org/10.1107/S0567740882009376	journal	October 1982
Die Elektronendichte in Lithiumhydroxid (LiOH) Göttlicher, S.; Kieselbach, B. Acta Crystallographica Section A, Vol. 32, Issue 2 https://doi.org/10.1107/S0567739476000466	journal	March 1976
Cystalline modifications and structural phase transitions of NaOH and NaOD Bleif, H. -J.; Dachs, H. Acta Crystallographica Section A, Vol. 38, Issue 4 https://doi.org/10.1107/S0567739482001028	journal	July 1982
Bindungsverh�ltnisse in kristallinen Phasen von Kaliumdeuterohydroxid, KOD Mach, Bettina; Jacobs, Herbert; Sch�fer, Wolfgang Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 553, Issue 10 https://doi.org/10.1002/zaac.19875531022	journal	October 1987
Bindungsverh�ltnisse in den kristallinen Phasen von Caesiumhydroxid und -deuterohydroxid, CsOH und CsOD Jacobs, H.; Mach, B.; Harbrecht, B. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 544, Issue 1 https://doi.org/10.1002/zaac.19875440105	journal	January 1987
Bindungsverh�ltnisse in den kristallinen Phasen von Rubidiumhydroxid und -deuterohydroxid, RbOH und RbOD Jacobs, H.; Mach, B.; Lutz, H. -D. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 544, Issue 1 https://doi.org/10.1002/zaac.19875440104	journal	January 1987
Crystal and electronic structures of LiNH2 Yang, J. B.; Zhou, X. D.; Cai, Q. Applied Physics Letters, Vol. 88, Issue 4 https://doi.org/10.1063/1.2163258	journal	January 2006
A Mechanism for Non-stoichiometry in the Lithium Amide/Lithium Imide Hydrogen Storage Reaction David, William I. F.; Jones, Martin O.; Gregory, Duncan H. Journal of the American Chemical Society, Vol. 129, Issue 6 https://doi.org/10.1021/ja066016s	journal	February 2007
Structure of Potassium Hydroxide: An X‐Ray and Infrared Study Ibers, James A.; Kumamoto, Junji; Snyder, Robert G. The Journal of Chemical Physics, Vol. 33, Issue 4 https://doi.org/10.1063/1.1731351	journal	October 1960
A calorimetric investigation of the low‐temperature phase transition in NaOD White, Mary Anne; Moore, Stanley A. The Journal of Chemical Physics, Vol. 85, Issue 8 https://doi.org/10.1063/1.451758	journal	October 1986
Low temperature phase transition in NaOD Bastow, T. J.; Elcombe, M. M.; Howard, C. J. Solid State Communications, Vol. 57, Issue 5 https://doi.org/10.1016/0038-1098(86)90103-1	journal	February 1986
Low temperature phase transition in KOH and KOD Bastow, T. J.; Elcombe, M. M.; Howard, C. J. Solid State Communications, Vol. 59, Issue 5 https://doi.org/10.1016/0038-1098(86)90403-5	journal	August 1986
Low temperature phase transition in CsOH and CsOD Bastow, T. J.; Elcombe, M. M.; Howard, C. J. Solid State Communications, Vol. 62, Issue 3 https://doi.org/10.1016/0038-1098(87)90180-3	journal	April 1987
A study of the high-pressure phase transition in lithium hydroxide by infrared and Raman spectroscopy Adams, David M.; Haines, Julian The Journal of Physical Chemistry, Vol. 95, Issue 18 https://doi.org/10.1021/j100171a063	journal	September 1991
High-pressure phase transition in lithium deuteroxide: a neutron powder diffraction and vibrational spectroscopic study Adams, David M.; Christy, Andrew G.; Haines, Julian The Journal of Physical Chemistry, Vol. 96, Issue 20 https://doi.org/10.1021/j100199a065	journal	October 1992
High pressure transformations of NaOH Beck, Horst P.; Lederer, Gunda The Journal of Chemical Physics, Vol. 98, Issue 9 https://doi.org/10.1063/1.464721	journal	May 1993
High-pressure structural studies of MOH layered compounds (M=Na, K, Rb, Cs) Otto, J. W.; Holzapfel, W. B. Journal of Physics: Condensed Matter, Vol. 7, Issue 28 https://doi.org/10.1088/0953-8984/7/28/005	journal	July 1995
Lithium Amide (LiNH ₂ ) Under Pressure Prasad, Dasari L. V. K.; Ashcroft, N. W.; Hoffmann, Roald The Journal of Physical Chemistry A, Vol. 116, Issue 40 https://doi.org/10.1021/jp3078387	journal	October 2012
High-pressure phases of lithium borohydride LiBH $_{4}$ : A first-principles study Yao, Yansun; Klug, Dennis D. Physical Review B, Vol. 86, Issue 6 https://doi.org/10.1103/PhysRevB.86.064107	journal	August 2012
Blueshifting the Onset of Optical UV Absorption for Water under Pressure Hermann, Andreas; Schwerdtfeger, Peter Physical Review Letters, Vol. 106, Issue 18 https://doi.org/10.1103/PhysRevLett.106.187403	journal	May 2011
High pressure ices Hermann, A.; Ashcroft, N. W.; Hoffmann, R. Proceedings of the National Academy of Sciences, Vol. 109, Issue 3 https://doi.org/10.1073/pnas.1118694109	journal	December 2011
Isotopic differentiation and sublattice melting in dense dynamic ice Hermann, Andreas; Ashcroft, N. W.; Hoffmann, Roald Physical Review B, Vol. 88, Issue 21 https://doi.org/10.1103/PhysRevB.88.214113	journal	December 2013
A little bit of lithium does a lot for hydrogen Zurek, E.; Hoffmann, R.; Ashcroft, N. W. Proceedings of the National Academy of Sciences, Vol. 106, Issue 42 https://doi.org/10.1073/pnas.0908262106	journal	October 2009
Pressure-Stabilized Sodium Polyhydrides: ${NaH}_{n}$ ( $n > 1$ ) Baettig, Pio; Zurek, Eva Physical Review Letters, Vol. 106, Issue 23 https://doi.org/10.1103/PhysRevLett.106.237002	journal	June 2011
High Pressure Potassium Polyhydrides: A Chemical Perspective Hooper, James; Zurek, Eva The Journal of Physical Chemistry C, Vol. 116, Issue 24 https://doi.org/10.1021/jp303024h	journal	June 2012
Metallization of magnesium polyhydrides under pressure Lonie, David C.; Hooper, James; Altintas, Bahadir Physical Review B, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRevB.87.054107	journal	February 2013
Superconductive sodalite-like clathrate calcium hydride at high pressures Wang, H.; Tse, J. S.; Tanaka, K. Proceedings of the National Academy of Sciences, Vol. 109, Issue 17 https://doi.org/10.1073/pnas.1118168109	journal	April 2012
Bestimmung der Lage des Wasserstoffs in LiOH durch Neutronenbeugung Dachs, Hans Zeitschrift für Kristallographie, Vol. 112, Issue 1-6 https://doi.org/10.1524/zkri.1959.112.1-6.60	journal	October 1959
The electron distribution of the hydroxide ion in lithium hydroxide Mair, S. L. Acta Crystallographica Section A, Vol. 34, Issue 4 https://doi.org/10.1107/S0567739478001151	journal	July 1978
Critical relaxation of 23Na in NaOD near the antiferroelectric transition Elschner, S.; Bastow, T. J. Solid State Communications, Vol. 60, Issue 2 https://doi.org/10.1016/0038-1098(86)90532-6	journal	October 1986
Why is there no low-temperature phase transition in NaOH? Bessonette, Paul W. R.; White, Mary Anne The Journal of Chemical Physics, Vol. 110, Issue 8 https://doi.org/10.1063/1.478246	journal	February 1999
Structural evolution of LiOH: evidence of a solid–solid transformation toward Li2O close to the melting temperature Kiat, J. M.; Boemare, G.; Rieu, B. Solid State Communications, Vol. 108, Issue 4 https://doi.org/10.1016/S0038-1098(98)00346-9	journal	September 1998
Lithium bond Kollman, Peter A.; Liebman, Joel F.; Allen, Leland Cullen. Journal of the American Chemical Society, Vol. 92, Issue 5 https://doi.org/10.1021/ja00708a007	journal	March 1970
Ab initio study of acid-base interactions. Proton, lithium, and sodium affinities of first- and second-row bases Smith, Scott F.; Chandrasekhar, Jayaraman; Jorgensen, William L. The Journal of Physical Chemistry, Vol. 86, Issue 17 https://doi.org/10.1021/j100214a010	journal	August 1982
The lithium bond reexamined Sannigrahi, A. B.; Kar, T.; Niyogi, B. Guha Chemical Reviews, Vol. 90, Issue 6 https://doi.org/10.1021/cr00104a007	journal	September 1990
High-pressure Raman and FTIR studies of solid potassium, rubidium and caesium hydroxides Krobok, M. P.; Holzapfel, W. B. Journal of Physics: Condensed Matter, Vol. 6, Issue 45 https://doi.org/10.1088/0953-8984/6/45/028	journal	November 1994
The structure and structural pressure dependence of sodium deuteroxide-V by neutron powder diffraction Loveday, J. S.; Marshall, W. G.; Nelmes, R. J. Journal of Physics: Condensed Matter, Vol. 8, Issue 41 https://doi.org/10.1088/0953-8984/8/41/001	journal	October 1996
Predicting Crystal Structures: The Parrinello-Rahman Method Revisited Martoňák, R.; Laio, A.; Parrinello, M. Physical Review Letters, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevLett.90.075503	journal	February 2003
Crystal structure transformations in SiO2 from classical and ab initio metadynamics Martoňák, Roman; Donadio, Davide; Oganov, Artem R. Nature Materials, Vol. 5, Issue 8 https://doi.org/10.1038/nmat1696	journal	July 2006
Lithium Hydroxide Phase Transition under High Pressure: An Ab Initio Molecular Dynamics Study Pagliai, Marco; Iannuzzi, Marcella; Cardini, Gianni ChemPhysChem, Vol. 7, Issue 1 https://doi.org/10.1002/cphc.200500272	journal	January 2006
XtalOpt: An open-source evolutionary algorithm for crystal structure prediction Lonie, David C.; Zurek, Eva Computer Physics Communications, Vol. 182, Issue 2 https://doi.org/10.1016/j.cpc.2010.07.048	journal	February 2011
Identifying duplicate crystal structures: XtalComp, an open-source solution Lonie, David C.; Zurek, Eva Computer Physics Communications, Vol. 183, Issue 3 https://doi.org/10.1016/j.cpc.2011.11.007	journal	March 2012
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Quantum Chemical Calculation of O-H Vibration in LiOH Ab-initio Analysis of Hydrogen Isotopes in Ceramic Breeder Materials Tanigawa, Hisashi; Tanaka, Satoru Journal of Nuclear Science and Technology, Vol. 38, Issue 11 https://doi.org/10.1080/18811248.2001.9715129	journal	November 2001
The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study Mérawa, Mohammadou; Labeguerie, Pierre; Ugliengo, Piero Chemical Physics Letters, Vol. 387, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.01.123	journal	April 2004
2D calculation of anharmonic OH vibrations in a layered hydroxide crystal Gajewski, Grzegorz; Mitev, Pavlin D.; Hermansson, Kersti The Journal of Chemical Physics, Vol. 129, Issue 6 https://doi.org/10.1063/1.2913518	journal	August 2008
Vibration analysis of O–H stretching mode in Mg(OH)2, Ca(OH)2, LiOH, and NaOH by plane-wave pseudopotential DFT calculation Azuma, Kisaburo; Oda, Takuji; Tanaka, Satoru Computational and Theoretical Chemistry, Vol. 963, Issue 1 https://doi.org/10.1016/j.comptc.2010.10.029	journal	January 2011
High-Pressure Transformations and Ionic Conductivity in Low-Z Complex Hydride LiBH4 Nakano, Satoshi; Fujihisa, Hiroshi; Yamawaki, Hiroshi The Review of High Pressure Science and Technology, Vol. 21, Issue 3 https://doi.org/10.4131/jshpreview.21.213	journal	January 2011
First-Principles Determination of the Structure of Magnesium Borohydride Zhou, Xiang-Feng; Oganov, Artem R.; Qian, Guang-Rui Physical Review Letters, Vol. 109, Issue 24 https://doi.org/10.1103/PhysRevLett.109.245503	journal	December 2012
Unit-cell dimensions of lithium fluoride made from Li ⁶ and Li ⁷ Thewlis, J. Acta Crystallographica, Vol. 8, Issue 1 https://doi.org/10.1107/S0365110X55000091	journal	January 1955
The Crystal Structure and Polarity of Beryllium Oxide Smith, Deane K.; Newkirk, Herbert W.; Kahn, J. S. Journal of The Electrochemical Society, Vol. 111, Issue 1 https://doi.org/10.1149/1.2426067	journal	January 1964
The crystal structure of hydrogen fluoride Atoji, M.; Lipscomb, W. N. Acta Crystallographica, Vol. 7, Issue 2 https://doi.org/10.1107/S0365110X54000497	journal	February 1954
LiBC ? ein vollst�ndig interkalierter Heterographit W�rle, Michael; Nesper, Reinhard; Mair, Gunter Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 621, Issue 7 https://doi.org/10.1002/zaac.19956210707	journal	July 1995
Dynamical Instabilities of Ice X Caracas, Razvan Physical Review Letters, Vol. 101, Issue 8 https://doi.org/10.1103/PhysRevLett.101.085502	journal	August 2008
On the Symmetry of the Hydrogen Bonds in Ice VII Holzapfel, W. B. The Journal of Chemical Physics, Vol. 56, Issue 2 https://doi.org/10.1063/1.1677221	journal	January 1972
LiBeB: A predicted phase with structural and electronic peculiarities Hermann, Andreas; Ivanov, B. L.; Ashcroft, N. W. Physical Review B, Vol. 86, Issue 1 https://doi.org/10.1103/PhysRevB.86.014104	journal	July 2012
Computationally driven experimental discovery of the CeIr $_{4}$ In compound Fredeman, D. J.; Tobash, P. H.; Torrez, M. A. Physical Review B, Vol. 83, Issue 22 https://doi.org/10.1103/PhysRevB.83.224102	journal	June 2011
The principle of maximum hardness Pearson, Ralph G. Accounts of Chemical Research, Vol. 26, Issue 5 https://doi.org/10.1021/ar00029a004	journal	May 1993
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
On the eigenfunctions of many-particle systems in quantum mechanics Kato, Tosio Communications on Pure and Applied Mathematics, Vol. 10, Issue 2 https://doi.org/10.1002/cpa.3160100201	journal	January 1957
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
PHON: A program to calculate phonons using the small displacement method Alfè, Dario Computer Physics Communications, Vol. 180, Issue 12 https://doi.org/10.1016/j.cpc.2009.03.010	journal	December 2009
EXPGUI , a graphical user interface for GSAS Toby, Brian H. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889801002242	journal	April 2001

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