Journal of

GEOsciences

  (Formerly Journal of the Czech Geological Society)

Original paper

Peter Bačík

The crystal-chemical autopsy of octahedral sites in Na-dominant tourmalines: octahedral metrics model unconstrained by the Y,Z-site disorder assignment

Journal of Geosciences, volume 63 (2018), issue 2, 137 - 154

DOI: http://dx.doi.org/10.3190/jgeosci.260



Bačík P (2015) Cation ordering in octahedral sites in tourmalines of schorl-dravite series. Canad Mineral 53: 571-590
http://doi.org/10.3749/canmin.1400073

Bačík P, Fridrichová J, Uher P, Pršek J, Ondrejka M (2014) Crystal chemistry of gadolinite-datolite group silicates. Canad Mineral 52: 625-642
http://doi.org/10.3749/canmin.1400022

Barton R Jr (1969) Refinement of the crystal structure of buergerite and the absolute orientation of tourmalines. Acta Crystallogr B25: 1524-1533

Bloodaxe ES, Hughes JM, Dyar MD, Grew ES, Guidotti CV (1999) Linking structure and chemistry in the schorl-dravite series. Amer Miner 84: 922-928
http://doi.org/10.2138/am-1999-5-627

Bosi F (2013) Bond-valence constraints around the O1 site of tourmaline. Mineral Mag 77: 343-351
http://doi.org/10.1180/minmag.2013.077.3.08

Bosi F (2017) Tourmaline structure and crystal chemistry. In: Cempírek J, Novák M, Gadas P (eds) Tourmaline 2017, International Symposium, Book of Abstracts. Masaryk University, Brno, pp 12-13

Bosi F, Lucchesi S (2004) Crystal chemistry of the schorl-dravite series. Eur J Mineral 16: 335-344
http://doi.org/10.1127/0935-1221/2004/0016-0335

Bosi F, Skogby H (2013): Oxy-dravite, Na(Al2Mg)(Al5Mg)(Si6O18)(BO3)3(OH)3O, a new mineral species of the tourmaline supergroup. Amer Miner 98: 1442-1448
http://doi.org/10.2138/am.2013.4441

Bosi F, Lucchesi S, Reznitskii L (2004) Crystal chemistry of the dravite-chromdravite series. Eur J Mineral 16: 345-352
http://doi.org/10.1127/0935-1221/2004/0016-0345

Bosi F, Reznitskii L, Hålenius U, Skogby H (2017) Crystal chemistry of Al-V-Cr oxy-tourmalines from Sludyanka Complex, Lake Baikal, Russia. Eur J Mineral 29: 457-472
http://doi.org/10.1127/ejm/2017/0029-2617

Brown ID (2002) The Chemical Bond in Inorganic Chemistry. The Bond Valence Model. Oxford University Press, Oxford, pp 1-270

Brown ID (2013) Bond valence parameters file, bvparm2013.cif.txt. Posted on October 16, 2013; accessed on May 15, 2018, at http://www.iucr.org/resources/data/datasets/bond-valence-parameters

Brown ID, Shannon RD (1973) Empirical bond-strength-bond-length curves for oxides. Acta Crystallogr A29: 266-282

Burns RG (2005) Mineralogical Applications of Crystal Field Theory. Cambridge University Press, Cambridge, pp 1-576

Burns RG, Strens RGJ (1967) Structural interpretation of polarized absorption spectra of the Al-Fe-Mn-Cr-epidotes. Mineral Mag 36: 204-226

Burns PC Hawthorne FC (1996) Static and dynamic Jahn-Teller effects in Cu2+ oxysalt minerals. Canad Mineral 34: 1089-1105

Cempírek J, Houzar S, Novák M, Groat LA, Selway JB, Šrein V (2013) Crystal structure and compositional evolution of vanadium-rich oxy-dravite from graphite quartzite at Bítovánky, Czech Republic. J Geosci 58: 149-162
http://doi.org/10.3190/jgeosci.139

Donnay G, Buerger MJ (1950) The determination of the crystal structure of tourmaline. Acta Crystallogr 3: 5-12
http://doi.org/10.1107/S0365110X50001051

Downs RT, Hall-Wallace M (2003) The American Mineralogist Crystal Structure Database. Amer Miner 88: 247-250

Dyar MD, Taylor ME, Lutz TM, Francis CA, Guidotti CV, Wise M (1998) Inclusive chemical characterization of tourmaline: Mössbauer study of Fe valence and site occupancy. Amer Miner 83: 848-864
http://doi.org/10.2138/am-1998-7-817

Ertl A, Hughes JM, Marler B (2002a) Empirical formulae for the calculation of <T-O> and X-O2 bond lengths in tourmaline and relations to tetrahedrally-coordinated boron. Neu Jb Mineral, Mh 2002: 548-557

Ertl A, Hughes JM, Pertlik F, Foit FF Jr, Wright SE, Brandstätter F, Marler B (2002b) Polyhedron distortions in tourmaline. Canad Mineral 40: 153-162

Ertl A, Hughes JM, Brandstatter F, Dyar MD, Prasad PSR (2003) Disordered Mg-bearing olenite from a granitic pegmatite at Goslarn, Austria: a chemical, structural, and infrared spectroscopic study. Canad Mineral 41: 1363-1370
http://doi.org/10.2113/gscanmin.41.6.1363

Ertl A, Rossman GR, Hughes JM, Prowatke S, Ludwig T (2005) Mn-bearing “oxy-rossmanite” with tetrahedrally-coordinated Al and B from Austria: structure, chemistry, and infrared and optical spectroscopic study. Amer Miner 90: 481-487
http://doi.org/10.2138/am.2005.1683

Ertl A, Hughes JM, Prowatke S, Ludwig T, Prasad PSR, Brandstätter F, Körner W, Schuster R, Pertlik F, Marschall H (2006) Tetrahedrally coordinated boron in tourmaline from the liddicoatite-elbaite series from Madagascar: structure, chemistry, and infrared spectroscopic studies. Amer Miner 91: 1847-1856
http://doi.org/10.2138/am.2006.2245

Ertl A, Hughes JM, Prowatke S, Ludwig T, Brandstätter F, Körner W, Dyar MD (2007) Tetrahedrally-coordinated boron in Li-bearing olenite from “mushroom” tourmaline from Momeik, Myanmar. Canad Mineral 45: 891-899
http://doi.org/10.2113/gscanmin.45.4.891

Ertl A, Tillmanns E, Ntaflos T, Francis C, Giester G, Körner W, Hughes JM, Lengauer C, Prem M (2008) Tetrahedrally coordinated boron in Al-rich tourmaline and its relationship to the pressure-temperature conditions of formation. Eur J Mineral 20: 881-888
http://doi.org/10.1127/0935-1221/2008/0020-1869

Ertl A, Mali H, Schuster R, Körner W, Hughes JM, Brandstätter F, Tillmanns E (2010) Li-bearing, disordered Mg-rich tourmalines from the pegmatite-marble contact from the Austroalpine basement units (Styria, Austria). Mineral Petrol 99: 89-104
http://doi.org/10.1007/s00710-009-0082-1

Ertl A, Kolitsch U, Dyar MD, Hughes JM, Rossman GR, Pieczka A, Henry DJ, Pezzotta F, Prowatke S, Lengauer CL, Körner W, Brandstätter F, Francis CA, Prem M, Tillmanns E (2012) Limitations of Fe2+ and Mn2+ site occupancy in tourmaline: evidence from Fe2+- and Mn2+-rich tourmaline. Amer Miner 97: 1402-1416
http://doi.org/10.2138/am.2012.4028

Ertl A, Vereshchagin OS, Giester G, Tillmanns E, Meyer H-P, Ludwig T, Rozhdestvenskaya IV, Frank-Kamenetskaya OV (2015) Structural and chemical investigation of a zoned synthetic Cu-rich tourmaline. Canad Mineral 53: 209-220
http://doi.org/10.3749/canmin.1400078

Ertl A, Baksheev IA, Giester G, Lengauer CL, Prokofiev VYu, Zorina LD (2016) Bosiite, NaFe3+3(Al4Mg2)(Si6O18)(BO3)3(OH)3O, a new ferric member of the tourmaline supergroup from the Darasun gold deposit, Transbaikalia, Russia. Eur J Mineral 28: 581-591
http://doi.org/10.1127/ejm/2016/0028-2540

Faye GH (1968) The optical absorption spectra of iron in six-coordinate sites in chlorite, biotite, phlogopite and vivianite: some aspects of pleochroism in the sheet silicates. Canad Mineral 9: 403-425

Foit FF Jr, Rosenberg PE (1979) The structure of vanadium-bearing tourmaline and its implications regarding tourmaline solid solutions. Amer Miner 64: 788-798

Fridrichová J, Bačík P, Ertl A, Wildner M, Miglierini M (2017) Crystal chemistry and Jahn-Teller distortion of Mn3+-occupied octahedra in red beryl from Utah. J Mol Struct 1152: 79-86
http://doi.org/10.1016/j.molstruc.2017.09.081

Gagné OC, Hawthorne FC (2015) Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen. Acta Crystallogr B71: 562-578
http://doi.org/10.1107/S2052520615016297

Goodenough JB (1964) Jahn-Teller distortions induced by tetrahedral-site Fe2+ ions. J Phys Chem Solids 25: 151-160
http://doi.org/10.1016/0022-3697(64)90073-3

Grice JD, Ercit TS (1993) Ordering of Fe and Mg in the tourmaline crystal structure: the correct formula. Neu Jb Mineral, Abh 165: 245-266

Hamburger GE, Buerger MJ (1948) The structure of tourmaline. Amer Miner 33: 532-540

Hawthorne FC (1996) Structural mechanisms for light-element variations in tourmaline. Canad Mineral 34: 123-132

Hawthorne FC (2002) Bond-valence constraints on the chemical composition of tourmaline. Canad Mineral 40: 789-797
http://doi.org/10.2113/gscanmin.40.3.789

Hawthorne FC, Henry DJ (1999) Classification of the minerals of the tourmaline group. Eur J Mineral 11: 201-215
http://doi.org/10.1127/ejm/11/2/0201

Hawthorne FC, MacDonald DJ, Burns PC (1993) Reassignment of cation site-occupancies in tourmaline: Al-Mg disorder in the crystal structure of dravite. Amer Miner 78: 265-270

Henry DJ, Dutrow BL (1996) Metamorphic tourmaline and its petrologic applications. In: Grew ES, Anovitz LM, (eds) Boron: Mineralogy, Petrology and Geochemistry. Mineralogical Society of America Reviews in Mineralogy 33: 503-557

Henry DJ, Novák M, Hawthorne FC, Ertl A, Dutrow BL, Uher P, Pezzotta F (2011) Nomenclature of the tourmaline-supergroup minerals. Amer Miner 96: 895-913
http://doi.org/10.2138/am.2011.3636

Hughes JM, Ertl A, Dyar MD, Grew ES, Wiedenbeck M, Brandstätter F (2004) Structural and chemical response to varying [4]B content in zoned Fe-bearing olenite from Koralpe, Austria. Amer Miner 89: 447-454
http://doi.org/10.2138/am-2004-2-326

Ito J, Hafner SS (1974) Synthesis and study of gadolinites. Amer Miner 59: 700-708

Ito T, Sadanaga R (1951) Fourier analysis of the structure of tourmalines. Acta Crystallogr 4: 5-12
http://doi.org/10.1107/S0365110X51001306

Jahn H, Teller E (1937) Stability of polyatomic molecules in degenerate electronic states. I. Orbital degeneracy. Proc R Soc London, Ser A Mat 161: 220-235
http://doi.org/10.1098/rspa.1937.0142

Kutzschbach M, Wunder B, Rhede D, Koch-Müller M, Ertl A, Giester G, Heinrich W, Franz G (2016) Tetrahedral boron in natural and synthetic high-pressure tourmaline: evidence from Raman spectroscopy, EMPA, and single-crystal XRD. Amer Miner 101: 93-104
http://doi.org/10.2138/am-2016-5341

Kutzschbach M, Wunder B, Krstulovic M, Ertl A, Trumbull R, Rocholl A, Giester G (2017) First high-pressure synthesis of rossmanitic tourmaline and evidence for the incorporation of Li at the X-site. Phys Chem Miner 44: 353-363
http://doi.org/10.1007/s00269-016-0863-0

Kyono A, Gramsch SA, Yamanaka T, Ikuta D, Ahart M, Mysen BM, Mao H-k, Hemley RJ (2012) The influence of the Jahn-Teller effect at Fe2+ on the structure of chromite at high pressure. Phys Chem Miner 39: 131-141
http://doi.org/10.1007/s00269-011-0468-6

Lussier AJ, Aguiar PM, Michaelis VK, Kroeker S, Herwig S, Abdu Y, Hawthorne FC (2008) Mushroom elbaite from the Kat Chay mine, Momeik, near Mogok, Myanmar: I. Crystal chemistry by SREF, EMPA, MAS NMR and Mössbauer spectroscopy. Mineral Mag 72: 747-761
http://doi.org/10.1180/minmag.2008.072.3.747

Lussier AJ, Aguiar PM, Michaelis VK, Kroeker S, Hawthorne FC (2009) The occurrence of tetrahedrally coordinated Al and B in tourmaline: an 11B and 27Al MAS NMR study. Amer Miner 94: 785-792
http://doi.org/10.2138/am.2009.3000

Makovicky E, Balic-Zunic T (1998) New measure of distortion for coordination polyhedra. Acta Crystallogr B54: 766-773
http://doi.org/10.1107/S0108768198003905

Marschall HR, Ertl A, Hughes JM, McCammon C (2004) Metamorphic Na- and OH-rich disordered dravite with tetrahedral boron, associated with omphacite, from Syros, Greece: chemistry and structure. Eur J Mineral 16: 817-823
http://doi.org/10.1127/0935-1221/2004/0016-0817

Nishio-Hamane D, Minakawa T, Yamaura J-I, Oyama T, Ohnishi M, Shimobayashi N (2014) Adachiite, a Si-poor member of the tourmaline supergroup from the Kiura mine, Oita Prefecture, Japan. J Mineral Petrol Sci 109: 74-78
http://doi.org/10.2465/jmps.131020b

Robinson K, Gibbs GV, Ribbe PH (1970) Quadratic elongation: a quantitative measure of distortion in coordination polyhedra. Science 172: 567-570
http://doi.org/10.1126/science.172.3983.567

Shannon RD (1976) Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr A32: 751-767
http://doi.org/10.1107/S0567739476001551

Tippe A, Hamilton WC (1971) A neutron-diffraction study of the ferric tourmaline buergerite. Amer Miner 56: 101-113

Journal of Geosciences, Published by © Czech Geological Society, with support from the Czech Geological Survey.
Webdesign inspired by aTeo. Hosted at the server of the Institute of Petrology and Structural Geology, Charles University, Prague.
ISSN: 1803-1943 (online), 1802-6222 (print)
email: jgeosci(at)jgeosci.org
cover_rotated.gif, 15kB

SNIP (Scopus, 2017): 1.120

IF (ISI, 2017): 1.415

5 YEAR IF (ISI, 2017): 1.738

Policy: Open Access

ISSN: 1802-6222

E-ISSN: 1803-1943