Crystallography Open Database

Information card for entry 9016228

Preview

Coordinates	9016228.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Mineral name	Volborthite
Formula	Cu3 H6 O11 V2
Calculated formula	Cu3 H6 O11 V2
Title of publication	Orbital Switching in a Frustrated Magnet
Authors of publication	Yoshida, H.; Yamaura, J.; Isobe, M.; Nilsen, G. J.; Hiroi, Z.
Journal of publication	Nature Communications
Year of publication	2012
Journal volume	3
Pages of publication	860 - 865
a	10.6418 ± 0.0001 Å
b	5.8485 ± 0.0001 Å
c	14.4157 ± 0.0001 Å
α	90°
β	95.443 ± 0.001°
γ	90°
Cell volume	893.17 ± 0.02 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283658 (current)	2023-05-10	cod/ (saulius@tasmanijos-velnias) Estimating atom types and attached hydrogen counts using the new cod-tools scripts [1], for those AMCSD files that had Wat or O-H or OW atoms, and where declared and computed formula matches after the update. Several files were spotted manually where attached hydrogen counts will need to be updated to match the title formula. The update command was: 553 ( set -x; directory-metadata; grep ^9 formula-with-estimated-atoms-all.tsv \| grep = \| awk '{print $1}' \| sort -u \| codid2file \| xargs -i bash -c 'Z=$(cifvalues --no-dataname --tag _cell_formula_units_Z {}); if [ $Z = "?" ]; then NEW_Z=$(cif_estimate_Z {}); fi; cif_guess_AMCSD_atom_types {} \| (if [ $Z = "?" -a -n "$NEW_Z" ]; then cif_select --invert --tag _cell_formula_units_Z \| cat - <(echo _cell_formula_units_Z $NEW_Z); else cat; fi) \| cif_filter --add-cif-header {} \| sponge {}; echo Updated: {}'; date ) &> update-files-with-matching-formulae.log & run in the working copy of the repo [2]. Ref.: [1] saulius@tasmanijos-velnias COD/ $ svn info ~/src/cod-tools Path: /home/saulius/src/cod-tools Working Copy Root Path: /home/saulius/src/cod-tools URL: svn://cod.ibt.lt/cif-tools/trunk Relative URL: ^/trunk Repository Root: svn://cod.ibt.lt/cif-tools Repository UUID: 04be6746-3802-0410-999d-98508da1e98c Revision: 9577 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 9577 Last Changed Date: 2023-05-10 16:36:19 +0300 (Wed, 10 May 2023) [2] saulius@tasmanijos-velnias cod-entries-Wat-O-H-atoms/ $ svn info Path: . Working Copy Root Path: /home/saulius/tmp URL: svn+ssh://saulius.grazulis.lt/home/saulius/svn-repositories/tmp/COD/cod-entries-Wat-O-H-atoms Relative URL: ^/COD/cod-entries-Wat-O-H-atoms Repository Root: svn+ssh://saulius.grazulis.lt/home/saulius/svn-repositories/tmp Repository UUID: d3bd5daf-38a0-45fb-a3f8-6742599c9cef Revision: 580 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 580 Last Changed Date: 2023-05-06 10:43:38 +0300 (Sat, 06 May 2023)	9016228.cif
205765	2018-01-27	cif/9/01/62/ Adding the missing _space_group_symop_id data item to the _space_group_symop loop in entry 9016228.	9016228.cif
201816	2017-10-06	cod/ Enhancement: marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop.	9016228.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	9016228.cif
174700	2016-01-21	cif/9/01/ (antanas@kurmis) Adding additional information from the original publication to the entry 9016228.	9016228.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9016228.cif