Compressibility Systematics of Calcite-Type Borates: An Experimental and Theoretical Structural Study on ABO3 (A = Al, Sc, Fe, and In)
Source abstract
Abstract
The structural properties of calcite-type orthoborates ABO 3 (A = Al, Fe, Sc, and In) have been investigated at high pressures up to 32 GPa. They were studied experimentally using synchrotron powder X-ray diffraction and theoretically by means of ab initio total-energy calculations. We found that the calcite-type structure remains stable up to the highest pressure explored in the four studied compounds. Experimental and calculated static geometries (unit-cell parameters and internal coordinates), bulk moduli, and their pressure derivatives are in good agreement. The compressibility along the c axis is roughly three times that along the a axis. Our data clearly indicate that the compressibility of borates is dominated by that of the [AO 6 ] octahedral group and depends on the size of the trivalent A cations. An analysis of the relationship between isomorphic borates and carbonates is also presented, which points to the potentiality of considering borates as chemical analogues of the carbonate mineral family.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: High-pressure geophysics and materials · Crystal Structures and Properties · X-ray Diffraction in Crystallography
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, C/Dr. Moliner 50, Burjassot, 46100 Valencia, Spain
Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, Camí de Vera s/n, 46022 València, Spain
Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, Camí de Vera s/n, 46022 València, Spain
Universidad de Burgos, Plaza Misael Bañuelos, 09001 Burgos, Spain
MALTA Consolider Team—Departamento de Física Fundamental II, Instituto Univ. de Materiales y Nanotecnología, Universidad de La Laguna, La Laguna, Tenerife, Spain
Luminescent Materials Laboratory, Department of Biotechnology, University of Verona and INSTM, UdR Verona, Strada Le Gracie 15, 37134 Verona, Italy
ALBA-CELLS, Carretera BP 1413, 08290 Cerdanyola, Barcelona, Spain
References (53)
Show source-provided references
1. Shannon R. D. · Acta Crystallogr., A · 1976 · 32 · 75110.1107/S0567739476001551 ↗
2. Levin E. M. · Am. Mineral. · 1961 · 46 · 1030
3. Blatov V. A. · Z. Kristallogr. · 2002 · 217 · 46410.1524/zkri.217.9.464.22882 ↗
4. Suess H. E. · Rev. Mod. Phys. · 1956 · 28 · 5310.1103/RevModPhys.28.53 ↗
5. Vegas A. · Acta Crystallogr., B · 1977 · 33 · 360710.1107/S0567740877011650 ↗
6. Biedl A. · Am. Mineral. · 1966 · 51 · 521
7. Diehl R. · Solid State Commun. · 1975 · 17 · 74310.1016/0038-1098(75)90399-3 ↗
8. Cox J. R. · Acta Crystallogr., C · 1994 · 50 · 185710.1107/S0108270194003999 ↗
9. Avella F. J. · J. Electrochem. Soc. · 1967 · 114 · 61310.1149/1.2426665 ↗
10. Lai S. T. · J. Quantum Electronics · 1986 · 22 · 193110.1109/JQE.1986.1072898 ↗
11. Balcerzyk M. · J. Lumin. · 2000 · 87 · 96310.1016/S0022-2313(99)00492-5 ↗
12. Petrov M. P. · Phys. Lett. A · 1971 · 36 · 4410.1016/0375-9601(71)90056-9 ↗
13. Vegas A. · Acta Crystallogr., B · 2002 · 58 · 3810.1107/S0108768101019310 ↗
14. Santamaria-Perez D. · Struct. Bonding (Berlin) · 2005 · 118 · 12110.1007/b137470 ↗
15. Vegas A. · Acta Crystallogr., B · 2010 · 66 · 33810.1107/S0108768110013200 ↗
16. Santamaria-Perez D. · High Press. Res. · 2012 · 32 · 8110.1080/08957959.2011.635143 ↗
17. Skinner A. J. · Am. Mineral. · 1994 · 79 · 205
18. Capponi J. J. · Bull. Soc. France Mineral. Crystallogr. · 1972 · 95 · 412
19. Bernal I. · Acta Crystallogr. · 1963 · 16 · 84910.1107/S0365110X63002255 ↗
20. Chaminade J. P. · J. Cryst. Growth · 1990 · 99 · 79910.1016/S0022-0248(08)80029-2 ↗
21. Fauth F. · Powder Diffr. · 2013 · 28 · 536010.1017/S0885715613000900 ↗
22. Mao H. K. · J. Geophys. Res., Solid Earth Planets · 1986 · 91 · 467310.1029/JB091iB05p04673 ↗
23. Hammersley A. P. · High Pressure Res. · 1996 · 14 · 23510.1080/08957959608201408 ↗
24. Rodriguez-Carvajal J. · Physica B · 1993 · 192 · 5510.1016/0921-4526(93)90108-I ↗
25. Kraus W. · J. Appl. Crystallogr. · 1996 · 29 · 30110.1107/S0021889895014920 ↗
26. Kresse G. · Phys. Rev. B · 1996 · 54 · 1116910.1103/PhysRevB.54.11169 ↗
27. Kresse G. · Phys. Rev. B · 1999 · 59 · 175810.1103/PhysRevB.59.1758 ↗
28. Blöchl P. E. · Phys. Rev. B · 1994 · 50 · 1795310.1103/PhysRevB.50.17953 ↗
29. Perdew J. P. · Phys. Rev. Lett. · 2008 · 100 · 13640610.1103/PhysRevLett.100.136406 ↗
30. Dudarev S. L. · Phys. Rev. B · 1998 · 57 · 150510.1103/PhysRevB.57.1505 ↗
31. Ndassa I. M. · Solid State Sci. · 2013 · 17 · 1410.1016/j.solidstatesciences.2012.12.005 ↗
32. Monkhorst H. J. · Phys. Rev. B · 1976 · 13 · 518810.1103/PhysRevB.13.5188 ↗
33. Mujica A. · Rev. Mod. Phys. · 2003 · 75 · 86310.1103/RevModPhys.75.863 ↗
34. Errandonea D. · Physica B · 2005 · 355 · 11610.1016/j.physb.2004.10.030 ↗
35. Klotz S. · J. Phys. D: Appl. Phys. · 2009 · 42 · 07541310.1088/0022-3727/42/7/075413 ↗
36. Birch F. · J. Geophys. Res. · 1978 · 83 · 125710.1029/JB083iB03p01257 ↗
37. Gavriliuk A. G. · JEPT Lett. · 2002 · 75 · 23
38. Frogley M. D. · Phys. Rev. B · 1998 · 58 · 1257910.1103/PhysRevB.58.12579 ↗
39. Anderson D. L. · J. Geophys. Res. · 1970 · 75 · 349410.1029/JB075i017p03494 ↗
40. Smyth J. R. · Rev. Mineral. · 2000 · 40 · 110.2138/rmg.2000.40.1 ↗
41. Wdowik U. D. · J. Phys. Chem. Solids · 2006 · 67 · 147710.1016/j.jpcs.2006.02.001 ↗
42. Rondinelli J. M. · MRS Bull. · 2012 · 37 · 26110.1557/mrs.2012.49 ↗
43. Redfern S. A. T. · Contrib. Mineral. Petrol. · 1999 · 134 · 10210.1007/s004100050471 ↗
44. Vegas A. · Crystallogr. Rev. · 2000 · 7 · 18910.1080/08893110008044245 ↗
45. Santamaria-Perez D. · Phys. Rev. B · 2011 · 84 · 05410210.1103/PhysRevB.84.054102 ↗
46. Martinez-Cruz L. A. · J. Solid State Chem. · 1994 · 110 · 39710.1006/jssc.1994.1186 ↗
47. O'Keeffe M. · Struct. Bond. · 1985 · 61 · 7710.1007/BFb0111193 ↗
48. Bridgman P. W. · Am. J. Sci. · 1939 · 237 · 710.2475/ajs.237.1.7 ↗
49. Liu L. G. · Am. Mineral. · 1997 · 82 · 5
50. Isshiki M. · Nature · 2004 · 427 · 6010.1038/nature02181 ↗
51. Ono S. · Mineral. Mag. · 2007 · 71 · 10510.1180/minmag.2007.071.1.105 ↗
52. Zhang J. · Am. Mineral. · 1999 · 84 · 86110.2138/am-1999-5-620 ↗
53. Zhang J. · Am. Mineral. · 1998 · 83 · 28010.2138/am-1998-3-411 ↗