Refinement of hydrogen positions in synthetic hydroxyl-clinohumite by powder neutron diffraction

A. J. Berry; M. James

doi:10.2138/am-2001-0120

Refinement of hydrogen positions in synthetic hydroxyl-clinohumite by powder neutron diffraction

A. J. Berry^*, M. James

^*Corresponding author for this work

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

34 Citations (Scopus)

Abstract

The structure of synthetic hydroxyl-clinohumite [Mg₇Si₄O₁₄·2Mg(OH)O] was refined for a deuterated sample using powder neutron diffraction data and the Rietveld technique [(P2₁/b; Z = 2; a = 4.7488(1) Å; b = 10.2875(2) Å; c = 13.6967(3) Å; α = 100.63(1)°; V = 657.65(2) Å³)]. The H atoms of the hydroxyl groups are disordered over two positions with an occupancy of approximately 0.5. This removes the possibility of a strong H-H interaction that was thought to destabilize the structure. The limited occurrence of hydroxyl-clinohumite in nature is the result of compositional rather than crystal chemical constraints.

Original language	English
Pages (from-to)	181-184
Number of pages	4
Journal	American Mineralogist
Volume	86
Issue number	1-2
DOIs	https://doi.org/10.2138/am-2001-0120
Publication status	Published - 2001

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title = "Refinement of hydrogen positions in synthetic hydroxyl-clinohumite by powder neutron diffraction",

abstract = "The structure of synthetic hydroxyl-clinohumite [Mg7Si4O14·2Mg(OH)O] was refined for a deuterated sample using powder neutron diffraction data and the Rietveld technique [(P21/b; Z = 2; a = 4.7488(1) {\AA}; b = 10.2875(2) {\AA}; c = 13.6967(3) {\AA}; α = 100.63(1)°; V = 657.65(2) {\AA}3)]. The H atoms of the hydroxyl groups are disordered over two positions with an occupancy of approximately 0.5. This removes the possibility of a strong H-H interaction that was thought to destabilize the structure. The limited occurrence of hydroxyl-clinohumite in nature is the result of compositional rather than crystal chemical constraints.",

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

year = "2001",

doi = "10.2138/am-2001-0120",

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volume = "86",

pages = "181--184",

journal = "American Mineralogist",

issn = "0003-004X",

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T1 - Refinement of hydrogen positions in synthetic hydroxyl-clinohumite by powder neutron diffraction

AU - Berry, A. J.

AU - James, M.

PY - 2001

Y1 - 2001

N2 - The structure of synthetic hydroxyl-clinohumite [Mg7Si4O14·2Mg(OH)O] was refined for a deuterated sample using powder neutron diffraction data and the Rietveld technique [(P21/b; Z = 2; a = 4.7488(1) Å; b = 10.2875(2) Å; c = 13.6967(3) Å; α = 100.63(1)°; V = 657.65(2) Å3)]. The H atoms of the hydroxyl groups are disordered over two positions with an occupancy of approximately 0.5. This removes the possibility of a strong H-H interaction that was thought to destabilize the structure. The limited occurrence of hydroxyl-clinohumite in nature is the result of compositional rather than crystal chemical constraints.

AB - The structure of synthetic hydroxyl-clinohumite [Mg7Si4O14·2Mg(OH)O] was refined for a deuterated sample using powder neutron diffraction data and the Rietveld technique [(P21/b; Z = 2; a = 4.7488(1) Å; b = 10.2875(2) Å; c = 13.6967(3) Å; α = 100.63(1)°; V = 657.65(2) Å3)]. The H atoms of the hydroxyl groups are disordered over two positions with an occupancy of approximately 0.5. This removes the possibility of a strong H-H interaction that was thought to destabilize the structure. The limited occurrence of hydroxyl-clinohumite in nature is the result of compositional rather than crystal chemical constraints.

UR - https://www.scopus.com/pages/publications/0035097278

U2 - 10.2138/am-2001-0120

DO - 10.2138/am-2001-0120

M3 - Article

SN - 0003-004X

VL - 86

SP - 181

EP - 184

JO - American Mineralogist

JF - American Mineralogist

IS - 1-2

ER -

Refinement of hydrogen positions in synthetic hydroxyl-clinohumite by powder neutron diffraction

Abstract

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