Crystallography Open Database

Information card for entry 1577414

Preview

Coordinates	1577414.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sodium praseodymium titanium oxysulfide
Formula	Na2 O4.43 Pr2 S3.57 Ti2
Calculated formula	Na2 O4.44 Pr2 S3.56 Ti2
Title of publication	Design of active interlayer space in layered oxysulfide photocatalysts NaMTiO2.2S1.8(M = lanthanoid) for efficient visible light hydrogen evolution
Authors of publication	Ishii, Yusuke; Hanafusa, Chisato; Suzuki, Hajime; Kato, Daichi; Tomita, Osamu; Nakada, Akinobu; Nozawa, Shunsuke; Saeki, Akinori; Abe, Ryu
Journal of publication	Chemical Science
Year of publication	2026
a	3.90102 ± 0.00012 Å
b	3.90102 ± 0.00012 Å
c	15.2626 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	232.266 ± 0.017 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	129
Hermann-Mauguin space group symbol	P 4/n m m :1
Hall space group symbol	P 4ab 2ab -1ab
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for all reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0408
Goodness-of-fit parameter for all reflections	1.99
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.41393 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
306588 (current)	2026-06-17	cif/ Adding structures of 1577413, 1577414, 1577415, 1577416 via cif-deposit CGI script.	1577414.cif