Crystallography Open Database

Information card for entry 1004013

Preview

Coordinates	1004013.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Lanthanum three niobium two hexanitride
Formula	La3 N6 Nb2
Calculated formula	La3 N6 Nb2
Title of publication	Ln3T2N6 (Ln=La, Ce, Pr; T=Ta, Nb), a New Family of Ternary Nitrides Isotypic to a High Tc Cuprate Superconductor
Authors of publication	Cario, L.; Gal, Z. A.; Braun, T. P.; DiSalvo, F. J.; Blaschkowski, B.; Meyer, H. J.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2001
Journal volume	162
Pages of publication	90 - 95
a	4.0698 ± 0.0005 Å
b	4.0698 ± 0.0005 Å
c	20.154 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	333.81 ± 0.08 Å³
Cell temperature	155 ± 5 K
Ambient diffraction temperature	155 ± 5 K
Number of distinct elements	3
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0372
Weighted residual factors for all reflections included in the refinement	0.0373
Goodness-of-fit parameter for all reflections included in the refinement	1.35
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1004013.cif
77893	2013-03-29	cif/ (saulius@koala.ibt.lt) Fixing Wyckoff letters and multiplicities in '1004013.cif' and '1004014.cif'; still, the N2 atom has probably incorrect Wyckoff positions 4e (as judged from coordinates), although this is the position specified by the original paper.	1004013.cif
75261	2013-03-08	Fixed incorrect cif tags in cif with id 1004013, 1004014, 1004015, 1004017 . _atom_site_site_symbol symbol was changed to _atom_site_Wyckoff_symbol. For the correct values, the original paper at http://www.sciencedirect.com/science/article/pii/S0022459601993594# was consulted. Also, added doi of the original article.	1004013.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1004013.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	1004013.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.	1004013.cif
900	2009-11-21	cif/ Renaming data blocks of all COD CIFs so that they have COD number (taken from the COD file name) as their datablock number: find ? -name \.cif \ \| xargs \ perl \ -MFile::Basename \ -i \ -lpe 's/^data_([^\s])/"data_".basename($ARGV, ".cif")/e' After this change, 'cif2cod' will give correct keys in the generated table. Also, data block names are guaranteed to be distinct, so any subset of COD CIFs can be concatenated into one file without introducing ambiguity.	1004013.cif
720	2009-05-13	cod/cif/: Adding loop_ token in front of the _publ_author_name tag in all COD entries where _publ_author_name was not in a loop (this tag is loop-mandatory).	1004013.cif
20	2008-01-26	Removing white space at the end of all lines from all COD CIF files: in the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\s+\n$/\n/'	1004013.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1004013.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1004013.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1004013.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1004013.cif