Crystallography Open Database

Information card for entry 4309483

Preview

Coordinates	4309483.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	natrium barium borate
Formula	B3 Ba4 Na O9
Calculated formula	B3 Ba4 Na O9
SMILES	B([O-])([O-])[O-].[Na+].[Ba+2].[Ba+2].B([O-])([O-])[O-].B([O-])([O-])[O-].[Ba+2].[Ba+2]
Title of publication	Structure Determination and Relative Properties of Novel Cubic Borates MM'4(BO3)3 (M = Li, M' = Sr; M = Na, M' = Sr, Ba)
Authors of publication	Li Wu; Xiao Long Chen; Hui Li; Meng He; Yan Ping Xu; Xi Zhen Li
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6409 - 6414
a	15.80719 ± 0.00008 Å
b	15.80719 ± 0.00008 Å
c	15.80719 ± 0.00008 Å
α	90°
β	90°
γ	90°
Cell volume	3949.7 ± 0.03 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	230
Hermann-Mauguin space group symbol	I a -3 d
Hall space group symbol	-I 4bd 2c 3
Residual factor R(I) for significantly intense reflections	0.0743
Goodness-of-fit parameter for all reflections	1.7
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179132 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/94.	4309483.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4309483.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309483.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309483.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.	4309483.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309483.cif