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data_28154-ICSD

_audit_creation_date               102-01-29
_audit_creation_method             'generated by RETRIEVE 2.0'

_database_code_ICSD                28154

_chemical_name_systematic          'Ammonium dihydrogen phosphate'
_chemical_name_mineral             'Biphosammite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'N H4 H2 P O4'
_chemical_formula_sum              'H6 N O4 P'

_publ_section_title                
;
Refinement of the Crystal Structures of Ammonium Dihydrogen Phosphate 
and Ammonium Dihydrogen Arsenate
;
loop_
_publ_author_name                  
  'Khan, A A'
  'Baur, W H'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    29
_journal_year                      1973
_journal_page_first                2721
_journal_page_last                 2726

_cell_length_a                     7.4997(4)
_cell_length_b                     7.4997(4)
_cell_length_c                     7.5494(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       424.6
_cell_formula_units_Z              4

_exptl_crystal_density_meas        1.8

_symmetry_space_group_name_H-M     'I -4 2 d S'
_symmetry_Int_Tables_number        122
_symmetry_cell_setting             tetragonal

loop_
_symmetry_equiv_pos_as_xyz         
  'x,y,z'
  '-x,-y,z'
  '-y,x,-z'
  'y,-x,-z'
  '1/2-x,y,1/4-z'
  '1/2+x,-y,1/4-z'
  '1/2+y,x,1/4+z'
  '1/2-y,-x,1/4+z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '-x,1/2+y,3/4-z'
  'x,1/2-y,3/4-z'
  'y,1/2+x,3/4+z'
  '-y,1/2-x,3/4+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  N3-   -3.000
  O2-   -2.000
  H1+    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
  P1    P5+    4 a 0. 0. 0. 1.  0 d
  N1    N3-    4 b 0. 0. 0.5 1.  0 d
  O1    O2-   16 e 0.0843(1) 0.1466(1) 0.1151(1) 1.  0 d
  H1    H1+   16 e -0.002(5) 0.089(3) 0.563(2) 1.  0 d
  H2    H1+    8 d 0.25 0.150(6) 0.125 1.  0 d

_refine_ls_R_factor_all            0.021