data_1004111
_chemical_name_systematic
;
Dipotassium tribismuth oxide tris(phosphate)
;
_chemical_formula_structural       'K2 Bi3 O (P O4)3'
_chemical_formula_sum              'Bi3 K2 O13 P3'
_publ_section_title
;
The crystal structure, phase transition, and dielectric properties of
K2 Bi3 (P O4)3 O, a new oxyphosphate
;
loop_
_publ_author_name
  'Debreuille-Gresse, M F'
  'Drache, M'
  'Abraham, F'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    62
_journal_year                      1986
_journal_page_first                351
_journal_page_last                 359
_cell_length_a                     13.302(4)
_cell_length_b                     10.506(7)
_cell_length_c                     9.240(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1291.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  K1+    1.000
  P5+    5.000
  O2-   -2.000
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
  Bi1   Bi3+   8 d 0.0823(1) 0.0595(1) 0.1927(1) 1.  0 d
  Bi2   Bi3+   4 c 0.0230(1) 0.25 0.5209(2) 1.  0 d
  K1    K1+    4 c 0.7608(7) 0.75 0.201(1) 1.  0 d
  K2    K1+    4 c 0.7961(8) 0.25 0.1547(12) 1.  0 d
  P1    P5+    8 d 0.3445(5) 0.0242(6) 0.0627(7) 1.  0 d
  P2    P5+    8 d 0.0109(8) 0.7422(41) 0.0733(12) 0.5  0 d
  O1    O2-    8 d 0.353(2) -0.120(2) 0.077(3) 1.  0 d
  O2    O2-    8 d 0.357(2) 0.063(3) -0.095(3) 1.  0 d
  O3    O2-    8 d 0.248(2) 0.073(2) 0.129(2) 1.  0 d
  O4    O2-    8 d 0.429(2) 0.092(2) 0.143(3) 1.  0 d
  O5    O2-    4 c 0.598(2) 0.25 0.205(3) 1.  0 d
  O6    O2-    8 d 0.042(4) 0.855(5) -0.013(5) 0.5  0 d
  O7    O2-    8 d -0.080(5) 0.665(7) 0.016(8) 0.5  0 d
  O8    O2-    8 d 0.103(5) 0.649(7) 0.081(7) 0.5  0 d
  O9    O2-    8 d -0.021(4) 0.792(5) 0.222(5) 0.5  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
  Bi1   0.0370(5) 0.0017(5) -0.0060(4) 0.0348(4) -0.0026(4) 0.0349(5)
  Bi2   0.0278(6) 0. 0.0006(6) 0.0323(7) 0. 0.0354(7)
_refine_ls_R_factor_all            0.058