749
Views
12
CrossRef citations to date
0
Altmetric
Original Articles

Determining complex crystal structures from high pressure single-crystal diffraction data collected on synchrotron sources

, , &
Pages 485-500 | Received 09 Apr 2013, Accepted 30 Jul 2013, Published online: 13 Sep 2013

References

  • Merrill L, Bassett WA. Miniature diamond anvil pressure cell for single-crystal x-ray-diffraction studies. Rev Sci Instrum. 1974;45:290–294. doi: 10.1063/1.1686607
  • Hazen RM, Finger LW. High-temperature diamond-anvil pressure cell for single-crystal studies. Rev Sci Instrum. 1981;52:75–79. doi: 10.1063/1.1136450
  • Hazen RM, Finger LW. Comparative crystal chemistry: temperature, pressure, composition and the variation of crystal structure. London: Wiley & Sons; 1982.
  • Nelmes RJ, McMahon MI. High-pressure powder diffraction on synchrotron sources. J Synchrotron Radiat. 1994;1:69–73. doi: 10.1107/S0909049594006679
  • Shimomura O, Takemura K, Fujihisa H, Fujii Y, Ohishi Y, Kikegawa T, Amemiya Y, Matsushita T. Application of an imaging plate to high-pressure x-ray study with a diamond anvil cell (invited). Rev Sci Instrum. 1992;63:967–973. doi: 10.1063/1.1143793
  • McMahon MI. High-pressure crystallography. Top Curr Chem. 2012;315:69–109. doi: 10.1007/128_2011_132
  • Akahama Y, Fujihisa H, Kawamura H. New helical chain structure for scandium at 240 GPa. Phys Rev Lett. 2005;94:195503 doi: 10.1103/PhysRevLett.94.195503
  • Sakai T, Ohtani E, Hirao N, Ohishi Y. Stability field of the hcp-structure for Fe, Fe–Ni, and Fe–Ni–Si alloys up to 3 Mbar. Geophys Res Lett. 2011;38:L09302 doi: 10.1029/2011GL047178
  • Sugimoto T, Akahama Y, Fujihisa H, Ozawa Y, Fukui H, Hirao N, Ohishi Y. Identification of superlattice structure cI16 in the P-VI phase of phosphorus at 340 GPa and room temperature via x-ray diffraction. Phys Rev B. 2012;86:024109 doi: 10.1103/PhysRevB.86.024109
  • Nelmes RJ, Allan DR, McMahon MI, Belmonte SA. Self-hosting incommensurate structure of barium IV. Phys Rev Lett. 1999;83:4081–4084. doi: 10.1103/PhysRevLett.83.4081
  • Hejny C, McMahon MI. Large structural modulations in incommensurate Te-III and Se-IV. Phys Rev Lett. 2003;91:215502 doi: 10.1103/PhysRevLett.91.215502
  • Degtyareva O, McMahon MI, Allan DR, Nelmes RJ. Structural complexity in gallium under high pressure: relation to alkali elements. Phys Rev Lett. 2004;93:205502 doi: 10.1103/PhysRevLett.93.205502
  • McMahon MI, Nelmes RJ, Rekhi S. Complex crystal structure of cesium-III. Phys Rev Lett. 2001;87:255502 doi: 10.1103/PhysRevLett.87.255502
  • Nelmes RJ, McMahon MI, Loveday JS, Rekhi S. Structure of Rb-III: novel modulated stacking structures in alkali metals. Phys Rev Lett. 2002;88:155503 doi: 10.1103/PhysRevLett.88.155503
  • Cernik RJ, Clegg W, Catlow CRA, Bushnell-Wye G, Flaherty JV, Greaves GN, Burrows I, Taylor DJ, Teat SJ, Hamichi M. A new high-flux chemical and materials crystallography station at the SRS Daresbury. 1. Design, construction and test results. J Synchrotron Radiat. 1997;4:279–286. doi: 10.1107/S090904959701008X
  • Lundegaard LF, Weck G, McMahon MI, Desgreniers S, Loubeyre P. Observation of an O-8 molecular lattice in the epsilon phase of solid oxygen. Nature. 2006;443:201–204. doi: 10.1038/nature05174
  • Letoullec R, Pinceaux JP, Loubeyre P. The membrane diamond anvil cell: a new device for generating continuous pressure and temperature variations. High Pressure Res. 1988;1:77–90. doi: 10.1080/08957958808202482
  • Boehler R, De Hantsetters K. New anvil designs in diamond-cells. High Pressure Res. 2004;24:391–396. doi: 10.1080/08957950412331323924
  • Moggach SA, Allan DR, Parsons S, Warren JE. Incorporation of a new design of backing seat and anvil in a Merrill–Bassett diamond anvil cell. J Appl Crystallogr. 2008;41:249–251. doi: 10.1107/S0021889808000514
  • Malinowski M. A diamond-anvil high-pressure-cell for x-ray-diffraction on a single-crystal. J Appl Crystallogr. 1987;20:379–382. doi: 10.1107/S0021889887086448
  • Schiferl D, Jamieson JC, Lenko JE. 90-Kilobar diamond-anvil high-pressure cell for use on an automatic diffractometer. Rev Sci Instrum. 1978;49:359–364. doi: 10.1063/1.1135407
  • Oxford Diffraction Ltd. CrysAlis Red; 2006.
  • Bruker. SAINT. V7.01. Madison, Wisconsin, USA: Bruker AXS Inc; 2007.
  • Busing WR, Levy HA. Angle calculations for 3- and 4-circle x-ray and neutron diffractometers. Acta Crystallogr. 1967;22:457–464. doi: 10.1107/S0365110X67000970
  • Dawson A, Allan DR, Parsons S, Ruf M. Use of a CCD diffractometer in crystal structure determinations at high pressure. J Appl Crystallogr. 2004;37:410–416. doi: 10.1107/S0021889804007149
  • Angel RJ, Finger LW. SINGLE: a program to control single-crystal diffractometers. J Appl Crystallogr. 2010;44:247–251. doi: 10.1107/S0021889810042305
  • Hammersley AP. FIT2D: an introduction and overview. ESRF Internal Report; ESRF97HA02T; 1997.
  • Chaimayo W, Lundegaard LF, Loa I, Stinton GW, Lennie AR, McMahon MI. High-pressure, high-temperature single-crystal study of Bi-IV. High Pressure Res. 2012;32:442–449. doi: 10.1080/08957959.2012.722214
  • McMahon MI, Gregoryanz E, Lundegaard LF, Loa I, Guillaume C, Nelmes RJ, Kleppe AK, Amboage M, Wilhelm H, Jephcoat AP. Structure of sodium above 100 GPa by single-crystal x-ray diffraction. Proc Natl Acad Sci USA. 2007;104:17297–17299. doi: 10.1073/pnas.0709309104
  • Gregoryanz E, Lundegaard LF, McMahon MI, Guillaume C, Nelmes RJ, Mezouar M. Structural diversity of sodium. Science. 2008;320:1054–1057. doi: 10.1126/science.1155715
  • Lundegaard LF, Gregoryanz E, McMahon MI, Guillaume C, Loa I, Nelmes RJ. Single-crystal studies of incommensurate Na to 1.5 Mbar. Phys Rev B. 2009;79:064105 doi: 10.1103/PhysRevB.79.064105
  • Lundegaard LF, Guillaume C, McMahon MI, Gregoryanz E, Merlini M. On the structure of high-pressure high-temperature eta-O2. J Chem Phys. 2009;130:164516 doi: 10.1063/1.3118970
  • Stinton GW, Loa I, Lundegaard LF, McMahon MI. The crystal structures of delta and delta* nitrogen. J Chem Phys. 2009;131:104511 doi: 10.1063/1.3204074
  • Maynard-Casely HE, Bull CL, Guthrie M, Loa I, McMahon MI, Gregoryanz E, Nelmes RJ, Loveday JS. The distorted close-packed crystal structure of methane A. J Chem Phys. 2010;133:064504 doi: 10.1063/1.3455889
  • Guillaume CL, Gregoryanz E, Degtyareva O, McMahon MI, Hanfland M, Evans S, Guthrie M, Sinogeikin SV, Mao HK. Cold melting and solid structures of dense lithium. Nat Phys. 2011;7:211–214. doi: 10.1038/nphys1864
  • Marques M, McMahon MI, Gregoryanz E, Hanfland M, Guillaume CL, Pickard CJ, Ackland GJ, Nelmes RJ. Crystal structures of dense lithium: a metal–semiconductor–metal transition. Phys Rev Lett. 2011;106:095502 doi: 10.1103/PhysRevLett.106.095502
  • Loa I, Nelmes RJ, Lundegaard LF, McMahon MI. Extraordinarily complex crystal structure with mesoscopic patterning in barium at high pressure. Nat. Mater. 2012;11:627–632. doi: 10.1038/nmat3342
  • Wilson CW, Bull CL, Stinton G, Loveday JS. Pressure-induced dehydration and the structure of ammonia hemihydrate-II. J Chem Phys. 2012;136:094506 doi: 10.1063/1.3686870
  • Belak J, Lesar R, Etters RD. Calculated thermodynamic properties and phase-transitions of solid N2 at temperatures 0<T<300 K and pressures 0<P<100 GPa. J Chem Phys. 1990;92:5430–5441. doi: 10.1063/1.458521
  • Hellwig H, Daniels WB, Hemley RJ, Mao HK, Gregoryanz E, Yu ZH. Coherent anti-Stokes Raman scattering spectroscopy of solid nitrogen to 22 GPa. J Chem Phys. 2001;115:10876–10882. doi: 10.1063/1.1416870
  • Cromer DT, Mills RL, Schiferl D, Schwalbe LA. The structure of N2 at 49 kbar and 299 K. Acta Crystallogr, Sect B: Struct Sci. 1981;37:8–11. doi: 10.1107/S0567740881002070
  • Hanfland M, Lorenzen M, Wassilew-Reul C, Zontone F. Structures of molecular nitrogen at high pressures. Rev High Pressure Sci Technol. 1998;7:787–789. doi: 10.4131/jshpreview.7.787
  • Bini R, Ulivi L, Kreutz J, Jodl HJ. High-pressure phases of solid nitrogen by Raman and infrared spectroscopy. J Chem Phys. 2000;112:8522–8529. doi: 10.1063/1.481455
  • Katzke H, Toledano P. Theoretical description of pressure- and temperature-induced structural phase transition mechanisms of nitrogen. Phys Rev B. 2008;78:064103 doi: 10.1103/PhysRevB.78.064103
  • Blessing RH. Outlier treatment in data merging. J Appl Crystallogr. 1997;30:421–426. doi: 10.1107/S0021889896014628
  • Bruker. XPREP. V6.12. Madison, Wisconsin, USA: Bruker AXS Inc; 2001.
  • Mulder A, Michels JPJ, Schouten JA. The importance of the anisotropic energy term for the structure of the solid phases of nitrogen. J Chem Phys. 1996;105:3235–3244. doi: 10.1063/1.471839
  • Mulder A, Michels JPJ, Schouten JA. Epsilon-delta phase transition of nitrogen and the orientational behavior of the second-order transition within the delta phase: A Monte Carlo study at 7.0 GPa. Phys Rev B. 1998;57:7571–7580. doi: 10.1103/PhysRevB.57.7571
  • Schwarz U, Grzechnik A, Syassen K, Loa I, Hanfland M. Rubidium-IV: A high pressure phase with complex crystal structure. Phys Rev Lett. 1999;83:4085–4088. doi: 10.1103/PhysRevLett.83.4085
  • McMahon MI, Nelmes RJ. High-pressure structures and phase transformations in elemental metals. Chem Soc Rev. 2006;35:943–963. doi: 10.1039/b517777b
  • Schwarz U. Metallic high-pressure modifications of main group elements. Z Kristallogr. 2004;219:376–390. doi: 10.1524/zkri.219.6.376.34637
  • Takemura K. High-pressure structural study of barium to 90 GPa. Phys Rev B. 1994;50:16238–16246. doi: 10.1103/PhysRevB.50.16238
  • Nelmes RJ, McMahon MI, Allan DR, Belmonte SA, Bovornratanaraks T. Incommensurate structures of Ba-IV and Sr-V. In: Manghnani MH, Nellis WJ, Nicol MF, editors. International Conference on High Pressure Science and Technology (AIRAPT-17). Honolulu, Hawaii: Universities Press, Hyderabad, India; 2000. pp. 475–478.
  • Bruker. SADABS. Madison, Wisconsin, USA: Bruker AXS Inc.; 2001.
  • Hahn T. International Tables for Crystallography: Volume A 5th ed. Dordrecht: Kluwer Academic Publishers; 2002.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.