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GSA Connects 2022 meeting in Denver, Colorado

Paper No. 225-9

Presentation Time: 10:20 AM

PREDICTING THE CRYSTAL STRUCTURE OF BERYL FROM CHEMICAL

ANALYSES

HENRY, Rhiana1, GROAT, Lee A.1, CEMPÍREK, Jan2 and ŠKODA, Radek2, (1)Earth, Ocean and Atmospheric
Sciences, University of British Columbia, Vancouver, BC V6T 1Z4, Canada, (2)Department of Geological Sciences,
Masaryk University, Brno, 611 37, Czech Republic

A crystal structure model has not previously been developed that uses the chemical composition of a known mineral to
determine the complete crystal structure, including all major bond lengths and angles, atomic coordinates, polyhedral
volumes and distortions, and unit cell parameters. The mineral beryl is used to create such a model.
Beryl (Be3Al2Si6O18) is an ideal mineral to show that predicting the crystal structure using chemistry is possible: the
base structure is known, it has two cation sites that experience substitutions, and these only minimally occur
simultaneously. Ideally vacant channel sites are involved in coupled substitutions allowing alkali cations (typically Na+)
to enter the structure, and the channel regularly contains molecular H2O. This research uses single-crystal X-ray
diffraction and electron-probe micro-analyses of 80 samples to create a structure prediction model which can determine
all major structural parameters. The model’s validity is tested with 33 samples to verify that the measured structures fall
within the predicted boundaries.
The results indicate that a complete crystal structure of beryl can be calculated accurately using chemical composition
by utilizing the average ionic radii of the measured cations at the Al- and Be-sites. The full structure is predictable using
the Al-site average ionic radius (Al-SAIR) for octahedrally trending (OT) beryl, or the Be-site average ionic radius (Be-
SAIR) for tetrahedrally trending (TT) beryl, which separates beryl into two groups. Beryl for which Al-SAIR > (0.45 × Be-
SAIR) + 0.414 is considered octahedrally trending and beryl for which Al-SAIR ≤ (0.45 × Be-SAIR) + 0.414 is
considered tetrahedrally trending. Red beryl (differentiated by high Fe and Mn) has a slightly different trend, forming a
subset of OT beryl. There is an upper limit to the predictable range of beryl structures of 0.604 Å Al-SAIR or 0.326 Å
Be-SAIR. This model enables exploration of the beryl structure and the possibility of unusual cation substitutions, or
conversely to compute the structure of a hypothetical pure beryl. It is robust for true beryl up to a high limit of
substitutions, but not for other beryl group minerals including stoppaniite, bazzite, avdeevite, and johnkoivulaite.
This research is beneficial for future beryl studies as it enables the creation of an extensive beryl database, aids
comparisons of natural beryl to synthetics, and helps provide further guidance on provenance studies. It also invites
future crystal structure prediction research.

Session No. 225

T90. Gemological Research in the Twenty-First Century—Gem Minerals and Localities
Wednesday, 12 October 2022: 8:00 AM-12:00 PM

503 (Colorado Convention Center)

Geological Society of America Abstracts with Programs. Vol 54, No. 5

doi: 10.1130/abs/2022AM-377595

© Copyright 2022 The Geological Society of America (GSA), all rights reserved. Permission is hereby granted to the author(s) of this
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