Crystallography Open Database

Information card for entry 2108649

Preview

Coordinates	2108649.cif
Original IUCr paper	HTML

Structure parameters

Formula	B Fe2.654 Mg0.346 O5
Calculated formula	B Fe2.6544 Mg0.3456 O5
Title of publication	Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [O<i>M</i>~4~]<i>^n^</i>^+^ and [O<i>M</i>~5~]<i>^n^</i>^+^ oxocentred polyhedra by <i>in situ</i> high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis
Authors of publication	Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Bubnova, Rimma S.; Vagizov, Farit G.; Shablinskii, Andrey P.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	4
Pages of publication	543 - 553
a	9.425 ± 0.001 Å
b	12.3528 ± 0.001 Å
c	3.0799 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	358.58 ± 0.08 Å³
Cell temperature	400 K
Ambient diffraction temperature	400 K
Number of distinct elements	4
Space group number	55
Hermann-Mauguin space group symbol	P b a m
Hall space group symbol	-P 2 2ab
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0316
Weighted residual factors for all reflections included in the refinement	0.0324
Goodness-of-fit parameter for significantly intense reflections	1.6
Goodness-of-fit parameter for all reflections included in the refinement	1.48
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255154 (current)	2020-08-07	cif/ hkl/ Adding structures of 2108648, 2108649 via cif-deposit CGI script.	2108649.cif