Crystallography Open Database

Information card for entry 1551105

Preview

Coordinates	1551105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	D0.25 K1.25 O4 S
Calculated formula	D K1.5 O4 S
Title of publication	Neutron scattering studies of K3H(SO4)2 and K3D(SO4)2 : Infinite square-wells and quantum phase transition
Authors of publication	Francois Fillaux; Alain Cousson
Journal of publication	Journal of Chemical Physics
Year of publication	2012
Journal volume	137
Pages of publication	074504
a	9.777 ± 0.001 Å
b	5.674 ± 0.001 Å
c	14.667 ± 0.001 Å
α	90°
β	102.97 ± 0.01°
γ	90°
Cell volume	792.89 ± 0.17 Å³
Cell temperature	14 K
Ambient diffraction temperature	14 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	A 1 2/a 1
Hall space group symbol	-A 2ya
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for all reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0342
Weighted residual factors for all reflections included in the refinement	0.0333
Goodness-of-fit parameter for all reflections included in the refinement	1.0907
Diffraction radiation wavelength	0.8308 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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