Crystallography Open Database

Information card for entry 1546778

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Coordinates	1546778.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	danburite
Chemical name	danburite
Formula	B4 Ca2 O16 Si4
Calculated formula	B4 Ca2 O16 Si4
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	7.9989 ± 0.0017 Å
b	7.8697 ± 0.0014 Å
c	6.249 ± 0.003 Å
α	90°
β	89.75 ± 0.03°
γ	90°
Cell volume	393.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Cell measurement pressure	32300000 kPa
Ambient diffracton pressure	32300000 kPa
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	0.1252
Residual factor for significantly intense reflections	0.0979
Weighted residual factors for significantly intense reflections	0.2941
Weighted residual factors for all reflections included in the refinement	0.3095
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation wavelength	0.29024 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.	1546778.cif