
#(C) 2024 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_248383-ICSD
_database_code_ICSD 248383
_audit_creation_date 2014-08-01
_chemical_name_common
'Sodium calcium trialuminium bis(phosphate) difluoride dihydroxide dihydrate *'
_chemical_formula_structural
'(Na0.98 Ca0.02) Al3 (P0.93 O4)2 ((O H)2.32 F1.68) (H2 O)2'
_chemical_formula_sum 'H6.32 Al3 Ca0.02 F1.68 Na0.98 O12.32 P1.86'
_chemical_name_mineral Fluorowardite
_exptl_crystal_density_diffrn 2.74
_diffrn_ambient_temperature 298.
_citation_title

;
Fluorowardite, NaAl3(PO4)2(OH)2F2Â£2H2O, the fluorine analog of wardite from
the Silver Coin mine, Valmy, Nevada
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 2014 99 804 810 AMMIAY
loop_
_citation_author_citation_id
_citation_author_name
primary 'Kampf, Anthony R.'
primary 'Adams, Paul M.'
primary 'Housley, Robert M.'
primary 'Rossman, George R.'
_cell_length_a 7.077(2)
_cell_length_b 7.077(2)
_cell_length_c 19.227(3)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 962.96
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 41 21 2'
_space_group_IT_number 92
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, -y+1/2, -z+3/4'
2 '-x+1/2, y+1/2, -z+1/4'
3 '-y, -x, -z+1/2'
4 'y, x, -z'
5 'y+1/2, -x+1/2, z+3/4'
6 '-y+1/2, x+1/2, z+1/4'
7 '-x, -y, z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5
Al3+ 3
Na1+ 1
Ca2+ 2
O2- -2
F1- -1
O2- -2
H1+ 1
O2- -2
H1+ 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_U_iso_or_equiv
_atom_site_occupancy
P1 P5+ 8 b 0.1467(3) 0.3626(2) 0.34832(8) 0.0113(8) 0.929(8)
Al1 Al3+ 8 b 0.4038(3) 0.1014(3) 0.25947(9) 0.0153(6) 1.
Al2 Al3+ 4 a 0.0953(3) 0.0953(3) 0 0.0158(8) 1.
Na1 Na1+ 4 a 0.3851(4) 0.3851(4) 0.5 0.0310(16) 0.980(20)
Ca1 Ca2+ 4 a 0.3851(4) 0.3851(4) 0.5 0.0310(16) 0.020(20)
O1 O2- 8 b 0.0296(6) 0.4144(5) 0.3066(2) 0.0160(12) 1.
O2 O2- 8 b 0.3046(6) 0.5121(6) 0.33587(19) 0.0196(12) 1.
O3 O2- 8 b 0.2131(6) 0.1666(6) 0.3224(2) 0.0213(14) 1.
O4 O2- 8 b 0.1041(6) 0.3547(6) 0.4267(2) 0.0197(12) 1.
F1 F1- 8 b 0.1263(5) 0.3470(5) -0.03794(17) 0.0242(17) 0.84(7)
O5 O2- 8 b 0.1263(5) 0.3470(5) -0.03794(17) 0.0242(17) 0.16(7)
O6 O2- 8 b 0.1941(8) 0.0324(7) 0.1930(2) 0.0257(14) 1.
H1 H1+ 8 b 0.155(9) 0.104(6) 0.160(2) 0.031 1.
H2 H1+ 8 b 0.203(9) -0.087(4) 0.180(3) 0.031 1.
O7 O2- 8 b 0.4114(6) 0.3446(6) 0.2179(2) 0.0188(13) 1.
H3 H1+ 8 b 0.486(7) 0.327(9) 0.182(2) 0.023 1.
#End of TTdata_248383-ICSD