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Combined single-crystal X-ray and neutron powder diffraction structure analysis exemplified through full structure determinations of framework and layer beryllate minerals

Combined single-crystal X-ray and neutron powder diffraction structure analysis exemplified through full structure determinations of framework and layer beryllate minerals
Combined single-crystal X-ray and neutron powder diffraction structure analysis exemplified through full structure determinations of framework and layer beryllate minerals
Structural analysis, using neutron powder diffraction (NPD) data on small quantities (<300 mg) and in combination with single-crystal X-ray diffraction (SXD) data, has been employed to determine accurately the position of hydrogen and other light atoms in three rare beryllate minerals, namely bavenite, leifite/IMA 2007-017, and nabesite. For bavenite, leifite/IMA 2007-017, and nabesite, significant differences in the distribution of H, as compared to the literature using SXD analysis alone, have been found. The benefits of NPD data, even with small quantities of H-containing materials, and, more generally, in applying a combined SXD-NPD method to structure analysis of minerals are discussed, with reference to the quality of the crystallographic information obtained.
0003-004X
519-526
Weller, Mark
36a60b56-049f-466c-a1d7-39d6b0d85ff4
Armstrong, J.A.
578ab464-61b6-4eac-9b1f-6189341ec191
Friis, Henrik
e0ae147b-5712-4e17-88c9-e0f1e4b3ec42
Lieb, Alexandra
bf550f75-1843-4433-8efa-5de8ef0a8888
Finch, Adrian A.
9aa72138-899e-4a5d-a47d-14ac8d904f1f
Weller, Mark
36a60b56-049f-466c-a1d7-39d6b0d85ff4
Armstrong, J.A.
578ab464-61b6-4eac-9b1f-6189341ec191
Friis, Henrik
e0ae147b-5712-4e17-88c9-e0f1e4b3ec42
Lieb, Alexandra
bf550f75-1843-4433-8efa-5de8ef0a8888
Finch, Adrian A.
9aa72138-899e-4a5d-a47d-14ac8d904f1f

Weller, Mark, Armstrong, J.A., Friis, Henrik, Lieb, Alexandra and Finch, Adrian A. (2010) Combined single-crystal X-ray and neutron powder diffraction structure analysis exemplified through full structure determinations of framework and layer beryllate minerals. American Mineralogist, 95 (4), 519-526. (doi:10.2138/am.2010.3276).

Record type: Article

Abstract

Structural analysis, using neutron powder diffraction (NPD) data on small quantities (<300 mg) and in combination with single-crystal X-ray diffraction (SXD) data, has been employed to determine accurately the position of hydrogen and other light atoms in three rare beryllate minerals, namely bavenite, leifite/IMA 2007-017, and nabesite. For bavenite, leifite/IMA 2007-017, and nabesite, significant differences in the distribution of H, as compared to the literature using SXD analysis alone, have been found. The benefits of NPD data, even with small quantities of H-containing materials, and, more generally, in applying a combined SXD-NPD method to structure analysis of minerals are discussed, with reference to the quality of the crystallographic information obtained.

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Published date: April 2010

Identifiers

Local EPrints ID: 158731
URI: http://eprints.soton.ac.uk/id/eprint/158731
ISSN: 0003-004X
PURE UUID: 8425e5ad-07e2-4716-8d80-fc294ad5cd48

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Date deposited: 24 Jun 2010 12:02
Last modified: 06 Oct 2020 23:12

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