Jump to ContentJump to Main Navigation
Show Summary Details

Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

12 Issues per year


IMPACT FACTOR increased in 2015: 2.560
Rank 8 out of 26 in category Cristallography in the 2015 Thomson Reuters Journal Citation Report/Science Edition

SCImago Journal Rank (SJR) 2015: 0.827
Source Normalized Impact per Paper (SNIP) 2015: 1.198
Impact per Publication (IPP) 2015: 1.834

Online
ISSN
2196-7105
See all formats and pricing

 


Select Volume and Issue

Issues

Simulation of crystal structures by a combined distance-least-squares/valence-rule method

H. Kroll / H. Maurer / D. Stöckelmann / W. Beckers / J. Fulst / R. Krüsemann / Th. Stutenbäumer / A. Zingel
Published Online: 2010-08-25 | DOI: https://doi.org/10.1524/zkri.1992.199.1-2.49

Abstract

The distance-least-squares (DLS) method and the valence-rule (VR) method are combined into a single computer program to predict bond lengths and bond angles in inorganic (static) crystal structures. The strength of the DLS method which allows refinement of the coordinates of all atoms in the asymmetric unit is preserved. Its weaknesses in positioning light atoms (H, Li) and in estimating polyhedral distortion are eliminated by introducing the valence rule condition: the sum of bond strengths around each atom has to agree with its formal valence. Consequently, the objective function to be minimized consists of three terms: the distance-, angle-, and valence-least-squares terms (DVLS method). Examples of structure simulations using the DVLS program are given and are compared with results based on the VR method as given in the literature.


Published Online: 2010-08-25

Published in Print: 1992


Citation Information: Zeitschrift für Kristallographie. Volume 199, Issue 1-2, Pages 49–66, ISSN (Online) 0044-2968, ISSN (Print) 1433-7266, DOI: https://doi.org/10.1524/zkri.1992.199.1-2.49, August 2010

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

[1]
N. K. Moroz, Yu. V. Seryotkin, I. S. Afanasiev, and I. A. Belitzkii
Journal of Structural Chemistry, 1998, Volume 39, Number 2, Page 281
[2]
Manfred Wildner, Anton Beran, and Friedrich Koller
Mineralogy and Petrology, 2013, Volume 107, Number 2, Page 289
[3]
Alain Manceau, Bruno Lanson, and Victor A. Drits
Geochimica et Cosmochimica Acta, 2002, Volume 66, Number 15, Page 2639
[4]
Gerald Giester and Manfred Wildner
Journal of Alloys and Compounds, 1996, Volume 240, Number 1-2, Page 25
[5]
Gerald Giester, Christian L. Lengauer, Manfred Wildner, and Josef Zemann
Zeitschrift für Kristallographie, 2008, Volume 223, Number 6/2008

Comments (0)

Please log in or register to comment.