High-pressure neutron diffraction study of superhydrated natrolite

Marek Colligan; Yongjae Lee; Thomas Vogt; Aaron J. Celestian; John B. Parise; William G. Marshall; Joseph A. Hriljac

doi:10.1021/jp054142x

High-pressure neutron diffraction study of superhydrated natrolite

Marek Colligan, Yongjae Lee, Thomas Vogt, Aaron J. Celestian, John B. Parise, William G. Marshall, Joseph A. Hriljac

Research output: Contribution to journal › Article › peer-review

39 Citations (Scopus)

Abstract

Neutron powder diffraction data were collected on a sample of natrolite and a 1:1 (v/v) mixture of perdeuterated methanol and water at a pressure of 1.87(11) GPa. The natrolite sample was superhydrated, with a water content double that observed at ambient pressure. All of the water deuterium atoms were located and the nature and extent of the hydrogen bonding elucidated for the first time. This has allowed the calculation of bond valence sums for the water oxygen atoms, and from this, it can be deduced that the key energetic factor leading to loss of the additional water molecule upon pressure release is the poor coordination to sodium cations within the pores.

Original language	English
Pages (from-to)	18223-18225
Number of pages	3
Journal	Journal of Physical Chemistry B
Volume	109
Issue number	39
DOIs	https://doi.org/10.1021/jp054142x
Publication status	Published - 2005 Oct 6

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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abstract = "Neutron powder diffraction data were collected on a sample of natrolite and a 1:1 (v/v) mixture of perdeuterated methanol and water at a pressure of 1.87(11) GPa. The natrolite sample was superhydrated, with a water content double that observed at ambient pressure. All of the water deuterium atoms were located and the nature and extent of the hydrogen bonding elucidated for the first time. This has allowed the calculation of bond valence sums for the water oxygen atoms, and from this, it can be deduced that the key energetic factor leading to loss of the additional water molecule upon pressure release is the poor coordination to sodium cations within the pores.",

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AU - Colligan, Marek

AU - Lee, Yongjae

AU - Vogt, Thomas

AU - Celestian, Aaron J.

AU - Parise, John B.

AU - Marshall, William G.

AU - Hriljac, Joseph A.

PY - 2005/10/6

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AB - Neutron powder diffraction data were collected on a sample of natrolite and a 1:1 (v/v) mixture of perdeuterated methanol and water at a pressure of 1.87(11) GPa. The natrolite sample was superhydrated, with a water content double that observed at ambient pressure. All of the water deuterium atoms were located and the nature and extent of the hydrogen bonding elucidated for the first time. This has allowed the calculation of bond valence sums for the water oxygen atoms, and from this, it can be deduced that the key energetic factor leading to loss of the additional water molecule upon pressure release is the poor coordination to sodium cations within the pores.

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High-pressure neutron diffraction study of superhydrated natrolite

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