Crystallography

Hannes Krüger

Home • Me • Crystallography • hkl analyser • GPLIGC • Online Plotter • GSIL

Was ist Kristallographie? Eine Broschüre der Deutschen Gesellschaft für Kristallographie

Publications (reviewed papers) (Abstracts, Posters, Talks, etc. can be found here.)

Krüger, H., Stöber, S., Welberry, T. R., Withers, R. L. and Fitz Gerald, J. D. (2011): Stacking faults and superstructures in a layered brownmillerite Acta Crystallogr., B67, 476-485, electronic reprint (pdf), preprint (pdf)
Krüger, H. (2011): Modulated High-Temperature Phases in Brownmillerites Ca₂(Fe_1-xAl_x)₂O₅. In Proceedings of the 35th Annual Condensed Matter and Materials Meeting, pp. 16-21, Feb 1-4, Charles Sturt University, Wagga Wagga, NSW, Australia. pdf, Australian Institute of Physics, arXiv:1107.3617v1
Krüger, H. (2010): Ca_5.45Li_3.55[SiO₄]₃O_0.45F_1.55 and Ca₇K[SiO₄]₃F₃: single-crystal synthesis and structures of two trigonal oxyfluorides. Z. Kristallogr. 225(10), 418-424 (pdf) , 268kB, © Oldenbourg Wissenschaftsverlag, München (http://www.zkristallogr.de)).
Krüger, H., Lazić, B., Arroyabe, E. and Kahlenberg, V. (2009): Modulated structure and phase transitions of Sr₁₀Ga₆O₁₉. Acta Crystallogr. B65(5), 587-592. An electronic reprint (Copyright © International Union of Crystallography) is available here (pdf). Supplementary figures (pdf), cif-file, movie at youtube
Krüger, H., Kahlenberg, V., Petříček, V., Phillipp, F., Wertl, W. (2009): High-temperature structural phase transition in Ca₂Fe₂O₅ studied by in situ X-ray diffraction and transmission electron microscopy. J. Solid State Chem. 182, 1515-1523. preprint (pdf).
Krüger, H., Breil, L. (2009): Computer-controlled high-temperature single crystal X-ray diffraction experiments and temperature calibration. J. Appl. Crystallogr. 42(1), 140-142. An electronic reprint (Copyright © International Union of Crystallography) is available here (pdf).
Lazić, B., Krüger, H., Kahlenberg, V., Konzett, J. and Kaindl, R. (2008): The incommensurate structure of Ca₂Al₂O₅ at high temperatures - structure investigations and Raman spectroscopy. Acta Crystallogr. B64(4), 417-425. An electronic reprint (Copyright © International Union of Crystallography) is available here (pdf, 436kB). Supplementary Material (pdf), cif file
Krüger, H. and Kahlenberg, V. (2008): Ca₂NaSiO₄F: a new monoclinic polymorph. Z. Kristallogr. 223(6), 382-388. (pdf, 496kB, © Oldenbourg Wissenschaftsverlag, München (http://www.zkristallogr.de)).
Krüger, H., Kahlenberg, V. and Kaindl, R. (2007): Li₂Si₃O₇: Crystal Structure and Raman Spectroscopy. J. Solid State Chem. 180(3), 922-928, Preprint, pdf (412kb).
Grzechnik, A., Krüger, H., Kahlenberg, V. and Friese, K. (2006): Thermal expansion of Li₃Na₃In₂F₁₂ garnet. J. Phys.: Condens. Matter, 18(39), 8925-8934.
Krüger, H., Kahlenberg, V. and Friese, K. (2006): Na₂Si₃O₇: An incommensurate structure with crenel-type modulation functions, refined from a twinned crystal. Acta Crystallogr. B62(3), 440-446. An electronic reprint (Copyright © International Union of Crystallography) is available here (pdf, 824kB). Supplementary material (120kB), cif-file (124kB), preprint including supplementary material (2256kB).
Friese, K., Krüger, H., Kahlenberg, V., Balic-Zunic, T., Emerich, H., Gesland, J.-Y. and Grzechnik, A. (2006): Study of the temperature dependence of the structure of KY₃F₁₀. J. Phys.: Condens. Matter, 18(9), 2677-2687.
Krüger, H. and Kahlenberg, V. (2005): Incommensurately modulated ordering of tetrahedral chains in Ca₂Fe₂O₅ at elevated temperatures. Acta Crystallogr. B61, 656-662. An electronic reprint (Copyright © International Union of Crystallography) is available here (pdf, 456kB). Supplementary material cif-file here
Krüger, H., Kahlenberg, V. and Kaindl, R. (2005): Structural studies on Na₆Si₈O₁₉ a monophyllosilicate with a new type of layered silicate anion. Solid State Sci., 7(11), 1390-1396 cif-file here A preprint version of the article here (2264kb)
Kahlenberg, V. and Krüger, H. (2004): LaAlSiO₅ and apatite-type La_9.71(Si_0.81Al_0.19O₄)₆O₂-the crystal structures of two synthetic lanthanum alumosilicates. Solid State Sci. 6, 553-560
Krüger, H. and Fischer R. X. (2004): Divergence-slit intensity corrections for Bragg-Brentano diffractometers with circular sample surfaces and known beam intensity distribution. J. Appl. Crystallogr. 37, 472-476 An electronic reprint (Copyright © International Union of Crystallography) is available here (pdf, 376kB).

CIF files resulting from my work

They can be found here or in the Crystallography Open Database (COD).

Software and more

xitool (2010)
This is a command line tool to extract information from Stoe .xi frame files. Furthermore, the frames can be uncompressed to a simple raw format (8,16,or 32bit).
xitool.bz2 (404kB), (ELF 32-bit LSB executable, Intel 80386, statically linked, for GNU/Linux 2.6.9), md5sum: 5e3f30d2d6ed631f0e1307354b6cd980

htcontrol (2008)
htcontrol is a software to control high-temperature single crystal XRD experiments on a STOE IPDS II or 2T diffractometer platform. A Manson SDP2210 power unit is needed as well as the ICP DAS I7019 data acquisition interface (amount of investment approx. 600 EUR).
htcontrol is written in Perl and runs on a cygwin platform to be installed on the WinXP host. Data collections are performed with Stoe's WinXpose (>=1.7.3) via the non-interactive XML interface.
For details see: J. Appl. Crystallogr. 42(1), 140-142 (Copyright © International Union of Crystallography).
Software download available from sourceforge
Bug reports, feature requests: using the Trackers at sourceforge

Running Jana2006 (windows version) on Linux using wine
As long as the Jana2006 Linux version is not finished, one can run the Jana2006 windows version using wine.

install and configure wine, if you have not done this already
dont use wine versions: 0.9.40 < version <= 1.1.30. They cannot run Jana2006 because of bug#9995, which was fixed 2009-10-08. Before version 1.1.31 is released you have to use the sources from the git repository.
download Jana2006 windows janainst.exe or janainst.msi from http://www-xray.fzu.cz/jana/jana.html
run wine janainst.exe to install Jana2006 from the exe file.
run wine start janainst.msi to install Jana2006 from the msi-package.
run wine's regedit to add the needed Environment variables in HKEY_CURRENT_USER/Environment (I think this is not needed if you use the msi package)
run wine 'c:\Program Files\jana2006\jana2006.exe' and enjoy jana2006 on your linux system

Jana2000 m91 to shelx hkl converter (2005)
This script converts jana2000 .m91 files (3d data) to shelx format.
m91_3d_2_shelx.pl

hkl file analysis perl-script (2005) Also available online
This small perl-script analyses hkl intensity data. Some statistics for a given I/sig(I) limit is calculated, as well as some reflection classes and extinction rules are analysed. This script also supports hklm data of (3+1)-dimensional data. (Requires Cell.pm)
hkl_analyser.pl

Fullprof output to gnuplot script (2003)
This script will convert the fullprof outputfile (*.prf generated with Prf=-3) into a nice plot using gnuplot.
The script is written in Perl and will run on any unix-like machine. prf_plot-030930.tar.gz

Software for UDS2 controlled diffractometer and high temperature chamber controlled by HTK2-HC (Anton Paar) (2002)
The software "htscanner" is written in perl, designed for linux and can control a diffractometer (via the UDS2 control unit) and a high temperature chamber (controlled by HTK2-HC). Devices accessed by serial ports. Multiple scans at different temperatures can easily be controlled with "htscanner". Temperature can be raised and lowered by given rates. Download the software (GPL licensed): htscanner-0.5pre.tar.gz

Home • Me • Crystallography • hkl analyser • GPLIGC • Online Plotter • GSIL