The crystal chemistry and Fe"-site properties of aluminosilicate garnet solid solutions as revealed by Mössbauer spectroscopy and electronic structure calculations

Physics and Chemistry of Minerals

Volumn 30, Issue 5, 2003, Pages 280-292

  Geiger, C A ^a   Grodzicki, M ^b   Amthauer, G ^b  

^a UNIVERSITY OF KIEL   (Germany)

^b UNIVERSITY OF SALZBURG   (Austria)

Author keywords

Electronic structure calculations; Garnet; M ssbauer spectroscopy; Site relaxation; Solid solutions

Indexed keywords

ANISOTROPY; CHEMICAL BONDS; CRYSTAL STRUCTURE; CRYSTALS; ELECTRONIC STRUCTURE; ISOMERS; MOSSBAUER SPECTROSCOPY; SOLID SOLUTIONS;

RECOIL-FREE FRACTIONS;

GARNETS;

ALUMINOSILICATE; CRYSTAL CHEMISTRY; CRYSTAL STRUCTURE; GARNET; MOSSBAUER SPECTROSCOPY; SOLID SOLUTION;

EID: 0042631346     PISSN: 03421791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00269-003-0319-1     Document Type: Article

References (59)

1. Akai H, Blügel S, Zeller R, Dederichs PH (1986) Isomer shifts and their relation to charge transfer in dilute Fe alloys. Phys Rev Lett 56: 2407-2410
2. 57Fe in silicate garnets. Z Kristallog 143: 14-55
3. Armbruster T, Geiger CA (1993) Andradite crystal chemistry, dynamic X-site disorder and structural strain in silicate garnets. Eur J Mineral 5: 59-71
4. Armbruster T, Geiger CA, Lager GA (1992) Single-crystal X-ray structure study of synthetic pyrope almandine garnets at 100 and 293 K. Am Mineral 77: 512-521
5. Blaha P, Schwarz K, Faber W, Luitz J (2000) Calculations of electric field gradients in solids: how theory can complement experiment. Hyperfine Int 126: 389-395
6. 29Si MAS NMR and IR spectroscopic investigation of synthetic pyrope-grossular garnet solid solutions. Am Mineral 80: 691-704
7. 29Si NMR MAS spectroscopy. Am Mineral 84: 1422-1433
8. Bosenick A, Dove MT, Geiger CA (2000) Simulation studies on the pyrope-grossular garnet solid solution. Phys Chem Miner 27: 398-418
9. Bosenick A, Dove MT, Heine V, Geiger CA (2001) Scaling of thermodynamic mixing properties in solid solution minerals. Phys Chem Miner 28: 177-187
10. Burns RG (1993) Mineralogical applications of crystal field theory, 2nd ed., Cambridge University Press, Cambridge, UK
11. Dollase WA (1975) Statistical limitations of Mössbauer spectra fitting. Am Mineral 60: 257-264
12. 57Fe Mössbauer spectral analysis of the sodic clinopyroxenes. Am Mineral 67: 311-317
13. Dowty E, Lindsley DH (1973) Mössbauer spectra of synthetic hedenbergite-ferrosilite pyroxenes. Am Mineral 58: 850-868
14. 57Fe, Phys Rev Lett 75: 3545-3548
15. 57Fe. Phys Rev (B)9: 66-72
16. Eriksson O, Svane A (1989) Isomer shifts and hyperfine fields in iron compounds. J Phys Cond Matter 1: 1589-1599
17. 57Fe NGR of Fe phases in "magnetic cassiterites". Contrib Min Petrol 53: 183-194
18. 57Fe-Mössbauer spectroscopy of almandine-spessartine garnets. EOS 74: 676
19. 12. Eur J Mineral 10: 407-422
20. 12 garnet: an analysis and review. Mineral Petrol 66: 271-299
21. 12 grossular garnet: structural dynamic and thermodynamic properties. Am Mineral 82: 740-747
22. Geiger CA, Feenstra A (1997) Molar volumes of mixing of almandine-pyrope and almandine-spessartine garnets and the crystal chemistry and thermodynamic mixing properties of the aluminosilicate garnets. Am Mineral 82: 571-581
23. Geiger CA, Rossman GR (1994) Crystal field stabilization energies of almandine-pyrope and almandine-spessartine garnets determined by FTIR near-infrared measurements. Phys Chem Miner 21: 516-525
24. Geiger CA, Newton RC, Kleppa OJ (1987) Enthalpy of mixing of synthetic almandine-grossular and almandine-pyrope garnets from high-temperature solution calorimetry. Geochim Cosmochim Acta 51: 1755-1763
25. Geiger CA, Winkler B, Langer K (1989) Infrared spectra of synthetic almandine-grossular and almandine-pyrope garnet solid solutions: evidence for equivalent site behavior. Mineral Mag 53: 231-237
26. 57Fe Mössbauer study of synthetic almandine-grossular and almandine-pyrope garnets: a comparison, 3rd International Symposium of Experimental Mineralogy, Petrology and Geochemistry Edinburgh, U.K, p 11
27. 57Fe Mössbauer and single-crystal X-ray diffraction study of synthetic almandine: evidence for the Goldanskii-Karyagin effect. Phys Chem Miner 19: 121-126
28. Grodzicki M (1980) A self-consistent-charge Xα method I. Theory J Phys (B) 13: 2683-2691
29. Grodzicki M (1985) Theorie und Anwendungen der Self-Consistent-Charge-Xα Methode. Thesis of Habilitation, Universität Hamburg
30. Grodzicki M, Amthauer G (2000) Electronic and magnetic structure of vivianite: cluster molecular orbital calculations. Phys Chem Miner 27: 694-702
31. 129I as derived from SCC-Xα calculations and Mössbauer measurements. J Phys (B)20: 5595-5625
32. Grodzicki M, Heuss-Assbichler S, Amthauer G (2001) Mössbauer investigations and molecular orbital calculations on epidote. Phys Chem Miner 28: 675-681
33. Grodzicki M, Redhammer GJ, Amthauer G, Schünemann V, Trautwein AX, Velickov B, Schmid-Beurmann P (2003) Electronic structure of Fe-bearing lazulites. Am Mineral 88: 481-488
34. 3]. Angew Chemie 104: 1632-1634
35. 2- ligand. Inorg Chem 38: 2320-2327
36. Kolesov B, Geiger CA (1998) Raman spectra of silicate garnets. Phys Chem Miner 25: 142-151
37. Lauer S, Marathe VR, Trautwein AX (1979) Sternheimer shielding using various approximations. Phys Rev (A)19: 1852-1861
38. 4 at moderate temperatures. Phys Chem Miner 29: 112-121
39. Lougear A, Grodzicki M, Bertoldi C, Trautwein AX, Steiner K Amthauer G (2000) Mössbauer and molecular orbital study of chlorites. Phys Chem Miner 27: 258-269
40. 2+ in dodecahedral coordination in garnet. Sov Phys Crystallog 15: 1091-1092 (translated from Kristallografiya, 15: 1249-1250 (1970)
41. Lyubutin IS, Lyubutina LG (1971) A Mössbauer study of the spectrum of iron atoms in three crystallographically non-equivalent sites of the garnet structure. Sov Phys Crystallog 15: 708-710 (translated from Kristallografiya 15: 824-826 (1970)
42. Martins JL, Zunger A (1984) Bond lengths around isovalent impurities and in semiconductor solid solutions. Phys Rev (B)30: 6217-6220
43. xAs random solid solutions. Phys Rev (B)28: 7130-7140
44. Murad E, Wagner FE (1987) The Mössbauer spectrum of almandine. Phys Chem Miner 14: 264-269
45. 3 (siderite). Sol State Comm 12: 749-751
46. 2+ pyrope-almandine garnets. Am Mineral 63: 1278-1281
47. 6 clusters. phys Rev (B)17: 91-98
48. 3. Austr J Phys 31: 397-420
49. Price DC (1987) Static and dynamic crystal-field effects in ferrous flousilicate. Can J Phys 65: 1280-1293
50. 2+ ion including many-body effects. Phys Rev (B)16: 4794 4804
51. Seifert F (1983) Mössbauer line broadening in aluminous orthopyroxenes: evidence for next-nearest-neighbors interactions and short-range order. Neues Jb Miner Abh 148: 141 162
52. Slater JC (1974) Quantum theory of molecules and solids, vol. 4, McGraw-Hill, New York
53. Smith G, Langer K (1983) High-pressure spectra up to 120 kbars of the synthetic garnet end members spessartine and almandine. N Jb Miner Mh: 541-555
54. 3. Phys Rev (B)29: 4890-4895
55. Ungaretti L, Leona M, Merli M, Oberti R (1995) Non-ideal solid solution in garnet: crystal-structure evidence and modeling. Eur J Mineral 7: 1299-1312
56. Urusov VS (2001) The phenomenological theory of solid solutions. In: Geiger CA (ed) Solid solutions in silicate and oxide systems. European Mineral Union, Notes in Mineralogy, vol. 3, pp. 121-153
57. 57Co in different rare-gas matrices. Phys Rev (B)36: 38-43
58. 2+ in silicate garnets. Am Mineral 57: 1692-1710
59. Zhang Q, Zhang Y, Wang D (1987) Isomer shift calibration of Fe nucleus by self-consistent all-electron LAPW band calculation. Commun Theor Phys 8: 139-151