Crystallography Open Database

Information card for entry 1101224

Preview

Coordinates	1101224.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Sodium molybdenum tellurium oxide
Formula	Mo3 Na2 O16 Te3
Calculated formula	Mo3 Na2 O16 Te3
SMILES	[Te]O[Mo]12(=O)(=O)O[Te]O[Mo](O[Te]O1)(O[Mo](O2)(=O)=O)(=O)(=O)O[Te]O[Mo]34(=O)(=O)O[Te]O[Mo](O[Te]O3)(O[Mo](O4)(=O)=O)(=O)(=O)[O].[Na+].[Na+].[Na+].[Na+].O.O.O.O
Title of publication	Na~2~Te~3~Mo~3~O~16~: A New Molybdenum Tellurite with Second-Harmonic Generating and Pyroelectric Properties
Authors of publication	Chi, Eun Ok; Ok, Kang Min; Porter, Yetta; Halasyamani, P. Shiv
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	8
Pages of publication	2070 - 2074
a	7.3373 ± 0.001 Å
b	11.2668 ± 0.0016 Å
c	8.2369 ± 0.0018 Å
α	90°
β	97.387 ± 0.003°
γ	90°
Cell volume	675.3 ± 0.2 Å³
Cell temperature	293 ± 0.2 K
Ambient diffraction temperature	293 ± 0.2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
178244 (current)	2016-03-17	cif/1/10/ (antanas@echidna.ibt.lt) Adding additional information from the original publication for entry 1101224.	1101224.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1101224.cif
133696	2015-03-09	cif/1/10/ (antanas@echidna.ibt.lt) Updating bibliography for CIF 1101224.	1101224.cif
100240	2014-02-04	cif/1/10/ Fixing bibliographies for structures 1101116 and 1101224.	1101224.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1101224.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.	1101224.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.	1101224.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1101224.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/'	1101224.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1101224.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.	1101224.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)	1101224.cif