Refinement of hydrogen positions in natural chondrodite by powder neutron diffraction: Implications for the stability of humite minerals

A. J. Berry; M. James

doi:10.1180/0026461026630040

Refinement of hydrogen positions in natural chondrodite by powder neutron diffraction: Implications for the stability of humite minerals

A. J. Berry^*, M. James

^*Corresponding author for this work

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

13 Citations (Scopus)

Abstract

The structure of a natural sample of chondrodite using powder neutron diffraction data and the Rietveld technique (P2₁/b; Z = 2; a = 4.7204(1) A; b = 10.2360(3) A; c = 7.8252(2) A; α = 109.11(1); V = 357.26(2) A³). Hydrogen was found to occupy the H1 site. The significance of hydrogen at this site is discussed in terms of hydrogen-bond stabilization of humite structures containing varying amounts of OH, F and Ti. Arguments are proposed as to why the F and Ti contents of natural humites usually result in only one H per formula unit when there is no crystal-chemical reason why fully hydrated samples should not be favoured.

Original language	English
Pages (from-to)	441-449
Number of pages	9
Journal	Mineralogical Magazine
Volume	66
Issue number	3
DOIs	https://doi.org/10.1180/0026461026630040
Publication status	Published - Jul 2002

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title = "Refinement of hydrogen positions in natural chondrodite by powder neutron diffraction: Implications for the stability of humite minerals",

abstract = "The structure of a natural sample of chondrodite using powder neutron diffraction data and the Rietveld technique (P21/b; Z = 2; a = 4.7204(1) A; b = 10.2360(3) A; c = 7.8252(2) A; α = 109.11(1); V = 357.26(2) A3). Hydrogen was found to occupy the H1 site. The significance of hydrogen at this site is discussed in terms of hydrogen-bond stabilization of humite structures containing varying amounts of OH, F and Ti. Arguments are proposed as to why the F and Ti contents of natural humites usually result in only one H per formula unit when there is no crystal-chemical reason why fully hydrated samples should not be favoured.",

keywords = "Chondrodite, Humite minerals, Powder neutron diffraction, Rietveld refinement",

author = "Berry, \{A. J.\} and M. James",

year = "2002",

month = jul,

doi = "10.1180/0026461026630040",

language = "English",

volume = "66",

pages = "441--449",

journal = "Mineralogical Magazine",

issn = "0026-461X",

publisher = "Mineralogical Society",

number = "3",

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TY - JOUR

T1 - Refinement of hydrogen positions in natural chondrodite by powder neutron diffraction

T2 - Implications for the stability of humite minerals

AU - Berry, A. J.

AU - James, M.

PY - 2002/7

Y1 - 2002/7

N2 - The structure of a natural sample of chondrodite using powder neutron diffraction data and the Rietveld technique (P21/b; Z = 2; a = 4.7204(1) A; b = 10.2360(3) A; c = 7.8252(2) A; α = 109.11(1); V = 357.26(2) A3). Hydrogen was found to occupy the H1 site. The significance of hydrogen at this site is discussed in terms of hydrogen-bond stabilization of humite structures containing varying amounts of OH, F and Ti. Arguments are proposed as to why the F and Ti contents of natural humites usually result in only one H per formula unit when there is no crystal-chemical reason why fully hydrated samples should not be favoured.

AB - The structure of a natural sample of chondrodite using powder neutron diffraction data and the Rietveld technique (P21/b; Z = 2; a = 4.7204(1) A; b = 10.2360(3) A; c = 7.8252(2) A; α = 109.11(1); V = 357.26(2) A3). Hydrogen was found to occupy the H1 site. The significance of hydrogen at this site is discussed in terms of hydrogen-bond stabilization of humite structures containing varying amounts of OH, F and Ti. Arguments are proposed as to why the F and Ti contents of natural humites usually result in only one H per formula unit when there is no crystal-chemical reason why fully hydrated samples should not be favoured.

KW - Chondrodite

KW - Humite minerals

KW - Powder neutron diffraction

KW - Rietveld refinement

UR - https://www.scopus.com/pages/publications/0036646228

U2 - 10.1180/0026461026630040

DO - 10.1180/0026461026630040

M3 - Article

SN - 0026-461X

VL - 66

SP - 441

EP - 449

JO - Mineralogical Magazine

JF - Mineralogical Magazine

IS - 3

ER -

Refinement of hydrogen positions in natural chondrodite by powder neutron diffraction: Implications for the stability of humite minerals

Abstract

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