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TitleLiNaSiB3O7(OH) -- a novel structure of the new borosilicate mineral jadarite determined from laboratory powder diffraction data
AuthorWhitfield, P S; Le Page, Y; Grice, J D; Stanley, C J; Jones, G C; Rumsey, M S; Blake, C; Roberts, A CORCID logo; Stirling, J A R; Carpenter, G J C
SourceActa Crystallographica, Section B, Structural Science, Crystal Engineering and Materials vol. 63, issue 3, 2007 p. 396-401,
Alt SeriesEarth Sciences Sector, Contribution Series 20070096
PublisherInternational Union of Crystallography (IUCr)
Mediapaper; on-line; digital
File formathtml; pdf
AreaJadar Basin; Serbia
Subjectsmineralogy; minerals; mineralogical analyses; x-ray diffraction analyses; powder diffraction; electron probe analyses; mineral associations; mineral occurrences; crystallography; morphology, crystal; boron; silicates; agglomerates; jadarite; ab initio optimization; electron microprobe analyses; crystal structure; chemical composition
Illustrationstables; plots; diagrams
Released2007 05 16
AbstractThe structure of a new mineral jadarite, LiNaSiB3O7(OH) (IMA mineral 2006-36), has been determined by simulated annealing and Rietveld refinement of laboratory X-ray powder diffraction data. The structure contains a layer of corner-sharing, tetrahedrally coordinated Li, Si and B forming an unbranched vierer single layer, which is decorated with triangular BO3 groups. The Na ion is situated between the tetrahedral layers in a distorted octahedral site. As the very high boron content in this mineral makes obtaining neutron diffraction data very problematic, ab initio optimization using VASP was used to validate the structure and to better localize the H atom. The H atom is located on the apex of the triangular BO3 group and is involved in a weak intralayer hydrogen bond. The final Rietveld refinement agrees with the ab initio optimization with regard to a hydrogen bond between the H atom and one of the tetrahedral corner O atoms. The refined structure seems to be of a remarkably high quality given the complexity of the structure, the high proportion of very light elements and the fact that it was determined from relatively low-resolution laboratory data over a limited 2teta range (10-90┬░ 2teta).

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