# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               ?
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Smirnova, R.F.'
'Rumanova, I.M.'
'Belov, N.V.'
_publ_section_title              'Ca4 F2 O7 Si2'

data_64710-ICSD
_database_code_depnum_ccdc_archive 'CCDC 883884'
#TrackingRef '- Ca4Si2O7F2.cif'

_database_code_ICSD              64710
_audit_creation_date             1997-11-10
_chemical_name_systematic        'Tetracalcium difluoride disilicate'
_chemical_formula_structural     'Ca4 F2 (Si2 O7)'
_chemical_formula_sum            'Ca4 F2 O7 Si2'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zapiski Vsesoyuznogo Mineralogicheskogo ' 1955 84 159 169 ZVMOAG
_cell_length_a                   7.55
_cell_length_b                   10.43
_cell_length_c                   10.85
_cell_angle_alpha                90.
_cell_angle_beta                 69.93
_cell_angle_gamma                90.
_cell_volume                     802.5203
_cell_formula_units_Z            4.000
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.
Si4+ 4.
O2- -2.
F1- -1.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca1 Ca2+ 4 e 0.172 0.133 0.42 0. 1.
Ca2 Ca2+ 4 e 0.663 0.129 0.42 0. 1.
Ca3 Ca2+ 4 e 0.473 0.412 0.312 0. 1.
Ca4 Ca2+ 4 e 0.965 0.408 0.308 0. 1.
Si1 Si4+ 4 e 0.273 0.192 0.127 0. 1.
Si2 Si4+ 4 e 0.848 0.192 0.123 0. 1.
O1 O2- 4 e 0.065 0.208 0.125 0. 1.
O2 O2- 4 e 0.303 0.042 0.155 0. 1.
O3 O2- 4 e 0.813 0.042 0.155 0. 1.
O4 O2- 4 e 0.28 0.28 0.246 0. 1.
O5 O2- 4 e 0.72 0.28 0.246 0. 1.
O6 O2- 4 e 0.415 0.24 0.985 0. 1.
O7 O2- 4 e 0.855 0.24 0.985 0. 1.
F1 F1- 4 e 0.575 0.51 0.1 0. 1.
F2 F1- 4 e 0.075 0.51 0.1 0. 1.
#End of data_64710-ICSD