data_1000474
_chemical_name_systematic
;
Tetrapotassium digadolinium tricarbonate tetrafluoride
;
_chemical_formula_structural       'K4 Gd2 (C O3)3 F4'
_chemical_formula_sum              'F4 Gd2 K4 O9'
_publ_section_title
;
New frequency doubling compounds: K4 Ln2 (C O3)3 F4 (Ln = Pr, Nd, Sm,
Gd, Eu); crystal structure and characterization
;
loop_
_publ_author_name
  'Mercier, N'
  'Leblanc, M'
  'Durand, J'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                241
_journal_page_last                 249
_cell_length_a                     9.0268(3)
_cell_length_b                     9.0268(3)
_cell_length_c                     13.684(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       965.6
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'R 3 2 H'
_symmetry_Int_Tables_number        155
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Gd3+   3.000
  K1+    1.000
  C4+    4.000
  O2-   -2.000
  F1-   -1.000
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_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Gd1   Gd3+   6 c 0. 0. 0.3561(1) 1.  0 d
  K1    K1+    3 a 0. 0. 0. 1.  0 d
  K2    K1+    9 e 0.3719(1) 0. 0.5 1.  0 d
  C1    C4+    9 d 0.6457(3) 0. 0. 1.  0 d
  O1    O2-   18 f 0.1428(2) 0.7850(3) 0.0017(3) 1.  0 d
  O2    O2-    9 d 0.5023(7) 0. 0. 1.  0 d
  F1    F1-    6 c 0. 0. 0.1945(1) 1.  0 d
  F2    F1-   18 f 0.0505(16) 0.8997(6) 0.5002(6) 0.333  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Gd1   0.0091(1) 0.0046(1) 0. 0.0091(1) 0. 0.0090(1)
  K1    0.0155(2) 0.0076(1) 0. 0.0155(2) 0. 0.0209(3)
  K2    0.0329(3) 0.0145(2) -0.0031(1) 0.0290(4) -0.0062(3) 0.0194(3)
  C1    0.0100(5) 0.0043(3) -0.0010(4) 0.0086(7) -0.0020(8) 0.042(2)
  O1    0.0106(4) 0.0035(4) 0.0051(8) 0.0115(3) 0.0016(8) 0.0824(20)
  O2    0.0124(4) 0.0087(3) -0.0020(3) 0.0173(6) -0.0039(7) 0.0506(14)
  F1    0.0298(6) 0.0149(3) 0. 0.0298(6) 0. 0.0127(6)
  F2    0.0136(12) 0.018(3) 0.011(10) 0.092(11) -0.002(5) 0.0143(11)
_refine_ls_R_factor_all            0.018