Crystallography Open Database

Information card for entry 7117914

Preview

Coordinates	7117914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	F4 Mo Na2 O2
Calculated formula	F4 Mo Na2 O2
SMILES	F[Mo](F)(F)(F)([O-])[O-].[Na+].[Na+]
Title of publication	Na2MoO2-deltaF4+delta - a perovskite with a unique combination of atomic orderings and octahedral tilts
Authors of publication	Hajime Ishikawa; Irene Munao; Bela E. Bode; Zenji Hiroi; Philip Lightfoot
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15469
a	5.48 ± 0.0011 Å
b	5.701 ± 0.007 Å
c	16.319 ± 0.003 Å
α	90°
β	91.316 ± 0.008°
γ	90°
Cell volume	509.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0153
Residual factor for significantly intense reflections	0.014
Weighted residual factors for significantly intense reflections	0.0377
Weighted residual factors for all reflections included in the refinement	0.0381
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288194 (current)	2023-12-08	cif/7/11/79/ (antanas@oposumas) Corrected the ATOM_TYPE loop in entry 7117914 by changing data name '_atom_type_scat_dispersitom_type_scat_dispersion_imag' to '_atom_type_scat_dispersion_real' and adding the '_atom_type_scat_dispersion_imag' data name.	7117914.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7117914.cif
165891	2015-10-12	cif/ Adding structures of 7117914 via cif-deposit CGI script.	7117914.cif