|
|
 |
|||||||||||||||||
|
|||||||||||||||||
 |
|||||||||||||||||
| JOURNAL HOME | HELP | CONTACT PUBLISHER | SUBSCRIBE | ARCHIVE | SEARCH | TABLE OF CONTENTS |
1 Department of Geology, Miami University, Oxford, Ohio 45056, U.S.A.
2 Department of Mathematics and Statistics, Miami University, Oxford, Ohio 45056, U.S.A.
Correspondence: * E-mail: hughesjm{at}muohio.edu
Atomic sites with multiple substituents are common in minerals, and correct site assignment of substituents in structure refinement is of fundamental importance. Substituents must be assigned to particular sites to fit the observed site scattering and chemical analysis, but the assignments are rarely made with mathematical rigor. We propose a quadratic programming approach to calculating optimal site assignments, thereby providing crystallographers with a mathematically robust starting point for the determination of site occupancies. Our program, OCCQP, implements this approach within the widely used MATLAB programming environment. User-defined weights may be assigned to the structural formula, site scattering, and bond-valence sums. The program is useful for evaluation of site occupancies in newly refined structures and re-evaluation of previously published structures with ad hoc site assignments.
This article has been cited by other articles:
|
|
 |
|
  M. V. Lupulescu, J. Rakovan, M. D. Dyar, G. W. Robinson, and J. M. Hughes FLUORO-POTASSICHASTINGSITE FROM THE GREENWOOD MINE, ORANGE COUNTY, NEW YORK: A NEW END-MEMBER CALCIC AMPHIBOLE Can Mineral, August 1, 2009; 47(4): 909 - 916. [Abstract] [Full Text] [PDF]
|
|
|
|
 |
|
 F. Bosi and S. Lucchesi Crystal chemical relationships in the tourmaline group: Structural constraints on chemical variability American Mineralogist, July 1, 2007; 92(7): 1054 - 1063. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
A. Ertl, J. M. Hughes, S. Prowatke, T. Ludwig, P. S.R. Prasad, F. Brandstatter, W. Korner, R. Schuster, F. Pertlik, and H. Marschall Tetrahedrally coordinated boron in tourmalines from the liddicoatite-elbaite series from Madagascar: Structure, chemistry, and infrared spectroscopic studies American Mineralogist, November 1, 2006; 91(11-12): 1847 - 1856. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
J. M. Hughes, B. L. Jolliff, and M. E. Gunter The atomic arrangement of merrillite from the Fra Mauro Formation, Apollo 14 lunar mission: The first structure of merrillite from the Moon American Mineralogist, October 1, 2006; 91(10): 1547 - 1552. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
D. London, A. Ertl, J. M. Hughes, G. B. Morgan VI, E. A. Fritz, and B. S. Harms Synthetic Ag-rich tourmaline: Structure and chemistry American Mineralogist, April 1, 2006; 91(4): 680 - 684. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
J. Cempirek, M. Novak, A. Ertl, J. M. Hughes, G. R. Rossman, and M. D. Dyar Fe-BEARING OLENITE WITH TETRAHEDRALLY COORDINATED Al FROM AN ABYSSAL PEGMATITE AT KUTNA HORA, CZECH REPUBLIC: STRUCTURE, CRYSTAL CHEMISTRY, OPTICAL AND XANES SPECTRA Can Mineral, February 1, 2006; 44(1): 23 - 30. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
F. Bosi, G. Agrosi, S. Lucchesi, G. Melchiorre, and E. Scandale Mn-tourmaline from island of Elba (Italy): Crystal chemistry American Mineralogist, October 1, 2005; 90(10): 1661 - 1668. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
M. V. Lupulescu, J. Rakovan, G. W. Robinson, and J. M. Hughes FLUOROPARGASITE, A NEW MEMBER OF THE CALCIC AMPHIBOLES FROM EDENVILLE, ORANGE COUNTY, NEW YORK Can Mineral, August 1, 2005; 43(4): 1423 - 1428. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
A. R. Chakhmouradian, J. M. Hughes, and J. Rakovan FLUORCAPHITE, A SECOND OCCURRENCE AND DETAILED STRUCTURAL ANALYSIS: SIMULTANEOUS ACCOMMODATION OF Ca, Sr, Na, AND LREE IN THE APATITE ATOMIC ARRANGEMENT Can Mineral, April 1, 2005; 43(2): 735 - 746. [Abstract] [Full Text] [PDF]
|
|
|
|
 |
|
 Y. FUCHS, A. ERTL, J. M. HUGHES, S. PROWATKE, F. BRANDSTATTER, and R. SCHUSTER Dumortierite from the Gfohl unit, Lower Austria: chemistry, structure, and infra-red spectroscopy European Journal of Mineralogy, February 1, 2005; 17(1): 173 - 183. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
A. Ertl, G. R. Rossman, J. M. Hughes, S. Prowatke, and T. Ludwig Mn-bearing "oxy-rossmanite" with tetrahedrally coordinated Al and B from Austria: Structure, chemistry, and infrared and optical spectroscopic study American Mineralogist, February 1, 2005; 90(2-3): 481 - 487. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
H. R. MARSCHALL, A. ERTL, J. M. HUGHES, and C. McCAMMON Metamorphic Na- and OH-rich disordered dravite with tetrahedral boron, associated with omphacite, from Syros, Greece: chemistry and structure European Journal of Mineralogy, October 1, 2004; 16(5): 817 - 823. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
A. Ertl, F. Pertlik, M. D. Dyar, S. Prowatke, J. M. Hughes, T. Ludwig, and H.-J. Bernhardt Fe-RICH OLENITE WITH TETRAHEDRALLY COORDINATED Fe3+ FROM EIBENSTEIN, AUSTRIA: STRUCTURAL, CHEMICAL, AND MOSSBAUER DATA Can Mineral, August 1, 2004; 42(4): 1057 - 1063. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
J. M. Hughes, J. M. Hughes, A. Ertl, H.-J. Bernhardt, G. R. Rossman, and J. Rakovan Mn-rich fluorapatite from Austria: Crystal structure, chemical analysis, and spectroscopic investigations American Mineralogist, April 1, 2004; 89(4): 629 - 632. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
J. M. Hughes, J. M. Hughes, A. Ertl, M. D. Dyar, E. S. Grew, M. Wieden-beck, and F. Brandstatter Structural and chemical response to varying [4]B content in zoned Fe-bearing olenite from Koralpe, Austria American Mineralogist, February 1, 2004; 89(2-3): 447 - 454. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
A. Ertl, J. M. Hughes, F. Brandstatter, M. D. Dyar, and P. S.R. Prasad DISORDERED Mg-BEARING OLENITE FROM A GRANITIC PEGMATITE AT GOSLARN, AUSTRIA: A CHEMICAL, STRUCTURAL, AND INFRARED SPECTROSCOPIC STUDY Can Mineral, December 1, 2003; 41(6): 1363 - 1370. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
A. Ertl, A. Ertl, J. M. Hughes, S. Prowatke, G. R. Rossman, D. London, and E. A. Fritz Mn-rich tourmaline from Austria: structure, chemistry, optical spectra, and relations to synthetic solid solutions American Mineralogist, August 1, 2003; 88(8-9): 1369 - 1376. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
W. SCHREYER, J. M. HUGHES, H.-J. BERNHARDT, A. KALT, S. PROWATKE, and A. ERTL Reexamination of olenite from the type locality: detection of boron in tetrahedral coordination European Journal of Mineralogy, October 1, 2002; 14(5): 935 - 942. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
A. Ertl, J. M. Hughes, F. Pertlik, F. F. Foit Jr., S. E. Wright, F. Brandstatter, and B. Marler POLYHEDRON DISTORTIONS IN TOURMALINE Can Mineral, February 1, 2002; 40(1): 153 - 162. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
K.-A. HUGHES, J. M. HUGHES, and M. D. DYAR Chemical and structural evidence for [4]B {Leftrightarrow} [4]Si substitution in natural tourmalines European Journal of Mineralogy, August 1, 2001; 13(4): 743 - 747. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
J. F. Rakovan and J. M. Hughes STRONTIUM IN THE APATITE STRUCTURE: STRONTIAN FLUORAPATITE AND BELOVITE-(Ce) Can Mineral, August 1, 2000; 38(4): 839 - 845. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
J. M. Hughes, A. Ertl, M. D. Dyar, E. S. Grew, C. K. Shearer, M. G. Yates, and C. V. Guidotti TETRAHEDRALLY COORDINATED BORON IN A TOURMALINE: BORON-RICH OLENITE FROM STOFFHUTTE, KORALPE, AUSTRIA Can Mineral, August 1, 2000; 38(4): 861 - 868. [Abstract] [Full Text] [PDF]
|
|
| JOURNAL HOME | HELP | CONTACT PUBLISHER | SUBSCRIBE | ARCHIVE | SEARCH | TABLE OF CONTENTS |
