Discovery of Ferroelectric Properties in Diammonium Hypodiphosphate (NH4)2H2P2O6(ADhP)
Szklarz, Przemysław; Chański, Michał; Ślepokura, Katarzyna; Lis, Tadeusz; Chemistry of Materials 23 (2011) 1082–; doi:10.1021/cm102265e

data_4000712
_publ_section_title
;
 Discovery of Ferroelectric Properties in Diammonium Hypodiphosphate
 (NH4)2H2P2O6(ADhP)
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1082
_journal_paper_doi               10.1021/cm102265e
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'H10 N2 O6 P2'
_chemical_formula_weight         196.04
_chemical_name_systematic
; 
diammonium hypodiphosphate 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.237(3)
_cell_length_b                   11.484(4)
_cell_length_c                   9.373(3)
_cell_measurement_reflns_used    7496
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      36.78
_cell_measurement_theta_min      3.33
_cell_volume                     779.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8393
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         36.78
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1468
_reflns_number_total             1848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm102265e_si_001.cif
_cod_data_source_block
;
;
_cod_database_code               4000712