Crystallography Open Database

Information card for entry 9015762

Preview

Coordinates	9015762.cif
External links	AMCSD

Structure parameters

Mineral name	Muirite
Formula	Ba9.5 Ca3.5 Cl4 H12 O36 Si8 Ti
Calculated formula	Ba9.5 Ca3.5 Cl4 H12 O36 Si8 Ti
Title of publication	Crystal structure of muirite Ba9(Ca,Ba)(Ca,Ti)4(OH)8[Si8O24](Cl,OH)8
Authors of publication	Malinovskii, Y. A.; Pobedimskaya, E. A.; Belov, N. V.
Journal of publication	Soviet Physics Doklady
Year of publication	1975
Journal volume	20
Pages of publication	163 - 164
a	14 Å
b	14 Å
c	5.625 Å
α	90°
β	90°
γ	90°
Cell volume	1102.5 Å³
Number of distinct elements	7
Space group number	123
Hermann-Mauguin space group symbol	P 4/m m m
Hall space group symbol	-P 4 2
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294031 (current)	2024-08-07	Automatically deduplicating atom labels using the 'cif_fix_AMCSD_atom_labels' script from the branch of 'cod-tools' [1]. There are still 34 COD entries for which _atom_site_aniso_label values could not be fixed; these will be fixed manually in later commits. Ref.: [1] Working Copy Root Path: /home/saulius/src/cod-tools URL: svn://cod.ibt.lt/cif-tools/branches/experiment/saulius-AMCSD-fix-aniso-labels Relative URL: ^/branches/experiment/saulius-AMCSD-fix-aniso-labels Repository Root: svn://cod.ibt.lt/cif-tools Repository UUID: 04be6746-3802-0410-999d-98508da1e98c Revision: 10224 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 10224 Last Changed Date: 2024-08-07 14:09:31 +0300 (Wed, 07 Aug 2024) cod/ (saulius@tasmanijos-velnias)	9015762.cif
283658	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)	9015762.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.	9015762.cif
176465	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9015762.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9015762.cif