Crystallography Open Database

Information card for entry 1546776

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Coordinates	1546776.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	danburite
Chemical name	danburite
Formula	B2 Ca O8 Si2
Calculated formula	B2 Ca O8 Si2
Title of publication	A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite
Authors of publication	Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid
Journal of publication	IUCrJ
Year of publication	2017
Journal volume	4
Journal issue	5
a	6.3537 ± 0.0005 Å
b	7.9518 ± 0.0003 Å
c	8.0112 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	404.75 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Cell measurement pressure	25400000 kPa
Ambient diffracton pressure	25400000 kPa
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n a m
Hall space group symbol	-P 2c 2n
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	1.321
Diffraction radiation wavelength	0.29056 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199718 (current)	2017-08-11	cif/ Adding structures of 1546775, 1546776, 1546777, 1546778 via cif-deposit CGI script.	1546776.cif