Crystallography Open Database

Information card for entry 2103516

Preview

Coordinates	2103516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ga5.5 La3 Nb0.5 O14
Calculated formula	Ga5.5 La3 Nb0.5 O14
Title of publication	Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~
Authors of publication	Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.
Journal of publication	Acta Crystallographica Section B
Year of publication	2002
Journal volume	58
Journal issue	6
Pages of publication	939 - 947
a	7.864 Å
b	7.864 Å
c	5.007 Å
α	90°
β	90°
γ	120°
Cell volume	268.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	15600000 kPa
Number of distinct elements	4
Space group number	150
Hermann-Mauguin space group symbol	P 3 2 1
Hall space group symbol	P 3 2"
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	1.411
Diffraction radiation wavelength	0.5492 Å
Suboptimal structure of	2103515
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215354 (current)	2019-05-21	cif/ Removed the _cod_suboptimal_structure data item in preparation for its deprecation. The fact that the structure is a suboptimal one should be derived from the presence of the _cod_related_optimal_struct data item.	2103516.cif
212008	2018-11-16	cif/ Correcting optimal entry references in entries 2103503, 2103504, 2103505, 2103507, 2103508, 2103509, 2103510, 2103511, 2103512, 2103513, 2103514, 2103515, 2103516, 2103517, 2103518, 2103519, 2103520, 2103521, 2103522, 2103524, 2103525, 2103526, 2103527, 2103528.	2103516.cif
191892	2017-02-07	cif/2/10/ (antanas@echidna.ibt.lt) Adding paper doi to entries 2103502-2103545.	2103516.cif
176343	2016-02-11	cif/ (antanas@kurmis) Replacing _[local]_cod_depositor_comments tag with _cod_depositor_comments in multiple entries since this tag is widely used in the COD and formally defined in the COD CIF dictionary. All other _[local]_cod_* tags in the affected entries were also replaced with the appropriate tags without the '_[local]' prefix (except for the _[local]_cod_citation_special_details tag that was not affected since it does not yet have a formal definition in the COD CIF dictionary).	2103516.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103516.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2103516.cif
858	2009-11-18	cod/cif/ Changing all _chemical_formula_sum values, were necessary, to conform IUCr recommended syntax and sorting order. After this operation, it will be easier to search for structures using the _chemical_formula_sum values. Only those files and thos lines that really needed to be changed were changed; otehrwise the CIFs were not reformatted. The procedure was as follows: first, all files were passed through a 'cif_filter --parse-formula-sum' command, and the lines containing _cif_formula_sum matching tags were extracted. The extracted tags were "spliced" into the CIF files using the ./bin/{un,}grepciftag commands and awk to filter out old tags and add new tags in their place; the replacement was only done if the new tags contained "_cod_" tags ('grep -q _cod_ tmp-$$'), indicating that cif_filter has altered the formula, or the original file did not contain the _chemical_formula_sum tag ('! grep -q _chemical_formula_sum X'), indicating that cif_filter has guessed the chemical_formula_sum from the file (which should not have happened, actually). If the file was different, disregarding spaces, from the original one ('if ! diff -wb X tmp2-$$'), the original was replaced by the new file, to be committed to the repository. The full command for this step was: ( \ set -x; \ find ? -name \.cif \ \| xargs -n1 -iX \ sh -c 'cif_filter --parse-formula-sum X \ \| ./bin/grepciftag _chemical_formula_sum > tmp-$$; \ if grep -q _cod_ tmp-$$ \|\| ! grep -q _chemical_formula_sum X; \ then \ awk "/^#/,/_chemical_formula_sum/{print} /_chemical_formula_sum/{exit}" X \ \| ./bin/ungrepciftag _chemical_formula_sum > tmp2-$$; \ cat tmp-$$ >> tmp2-$$; \ awk "/_chemical_formula_sum/,/\$eof/" X \ \| ./bin/ungrepciftag _chemical_formula_sum >> tmp2-$$; \ if ! diff -wb X tmp2-$$; \ then \ mv -fv tmp2-$$ X; \ fi; \ fi; \ rm -f tmp-$$ tmp2-$$' \ ) >& sort-chemical-formulae-2009.11.16.log Next, the files were searched that differ from their originals only by the order of CIF tags: svn st \ \| awk '/^M/{print $NF}' \ \| sort \| xargs -n1 -iX \ bash -c 'if diff -q <(svn cat X\|sort) <(sort X) >& /dev/null; \ then echo X; \ fi' \ >& only-reordered.lst These files, after manual inspection ('cat only-reordered.lst \| xargs svn diff \| less'), were reverted to the originals: cat only-reordered.lst \| xargs svn revert Finally, a syntax check was performed using 'vcif': svn st \| awk '/^M/{print $NF}' \ \| sort \| xargs -n1 -iX \ sh -c 'echo -n X"\r"; vcif -l 2048 X \|\| { echo == X == ; echo X >&2; }' \ 2> vcif-check-2009.11.18.err A check on the whole COD archive showed the same files as recorded in vcif-check-2009.11.18.err: find ? -name \.cif \ \| sort \ \| xargs -n1 -iX \ sh -c 'echo -n X"\r"; \ vcif -l 2048 X \|\| { echo == X == ; echo X >&2; }' \ 2> vcif-all-check-`-date`.err diff vcif-check-2009.11.18.err vcif-all-check-2009.11.18.err Since no differences were detected in between vcif-check-2009.11.18.err and vcif-all-check-2009.11.18.err, the latter was deleted and is not committed. The check reveled two broken files, 2/2000267.cif and 2/2001000.cif; these were corrected manually. Afther this, one more 'vcif' check showed no syntax errors, and the changes are committed into the COD repository. 19798 files have modifications in this commit, according to svn st \| grep '^M' \| wc -l	2103516.cif
380	2008-06-11	Adding new deposition of the Acta-Cryst-B-2002/ CIF files.	2103516.cif