# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe data access policies and 
# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# 
# Audit and citation data items may have been added by FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_91725-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1651249'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1180/002646100549166 2000
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2025-12-14 downloaded from the CCDC.
;
_database_code_ICSD              91725
_chemical_name_systematic        
;
Sodium Calcium Magnesium Manganese Catena-octasilicate Hydroxide 
(0.13/0.41/5.32/1.14/1/2)
;
_chemical_formula_sum            
;
H2 Ca0.41 Mg5.32 Mn1.14 Na0.13 O24 Si8
;
_cell_length_a                   9.5876
_cell_length_b                   18.08409
_cell_length_c                   5.3113
_cell_angle_alpha                90
_cell_angle_beta                 102.475
_cell_angle_gamma                90
_cell_volume                     899.15
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_Int_Tables_number      12
_symmetry_cell_setting           monoclinic
_refine_ls_R_factor_all          0.018
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y, -z'
2 '-x, -y, -z'
3 'x, -y, z'
4 'x, y, z'
5 '-x+1/2, y+1/2, -z'
6 '-x+1/2, -y+1/2, -z'
7 'x+1/2, -y+1/2, z'
8 'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1 H1+ 0.2261 0 0.7287
O1 O2- 0.1169 0.0877 0.2146
O2 O2- 0.1214 0.1728 0.7188
O3 O2- 0.1028 0 0.7155
O4 O2- 0.3766 0.2464 0.7837
O5 O2- 0.3431 0.1281 0.0578
O6 O2- 0.3575 0.1212 0.5664
O7 O2- 0.3384 0 0.2763
Si1 Si4+ 0.2876 0.0855 0.2776
Si2 Si4+ 0.2892 0.169 0.7799
Mg1 Mg2+ 0 0.0875 0.5
Mn1 Mn2.114+ 0 0.1766 0
Mg2 Mg2+ 0 0.1766 0
Mg3 Mg2+ 0 0 0
Mn2 Mn2.114+ 0 0.2453 0.5
Mg4 Mg2+ 0 0.2453 0.5
Ca1 Ca2+ 0 0.2453 0.5
Na1 Na1+ 0 0.2453 0.5

#End of data_91725-ICSD


