B-IncStrDB

#\#CIF_1.0
################################################################################
#                                                                              #
#                 This CIF is a part of the B-IncStrDB                         #
#              (Bilbao Incommensurate Structures Database)                     #
#                  http://www.cryst.ehu.eus/bincstrdb/                         #
#                                                                              #
#   Please note that the structure of the CIF file may differ from the one     #
#   deposited, as it may have been modified to comply with the standard. The   #
#   file has been validated against official dictionaries as well as local     #
#   dictionaries including non-standard data names used by SHELXL (Sheldrick,  #
#   G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. #
#   and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352).                   #
#                                                                              #
#   For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es  #
#                                                                              #
################################################################################
data_ZrTi

loop_
  _publ_author_name
  'Yamamoto, A.'
  'Yamada, T.'
  'Ikawa, H.'
  'Fukunaga, O.'
  'Tanaka, K.'
  'Marumo, F.'

_publ_section_title               'Modulated structure of Zirconium Titanate'
_journal_name_full                'Acta Cryst. C'
_journal_volume                   47
_journal_year                     1991
_journal_page_first               1588
_journal_page_last                1591
_journal_paper_doi                https://doi.org/10.1107/S0108270191001804

_cell_length_a                    4.821(2)
_cell_length_b                    5.341(7)
_cell_length_c                    5.022(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      129.31(19)
_cell_formula_units_Z             2
_exptl_crystal_density_diffrn     5.232
_exptl_absorpt_coefficient_mu     7.187
_cell_measurement_temperature     298
_space_group_crystal_system       orthorhombic
_space_group_ssg_name_WJJ         'P:P b c 21:-1 1 -1'
_space_group_ssg_name             Pbc21(\a00)000
loop_
  _space_group_symop_ssg_id
  _space_group_symop_ssg_operation_algebraic
  1  x1,x2,x3,x4
  2  x1,-x2,1/2+x3,x4
  3  1/2-x1,1/2-x2,1/2+x3,-x4
  4  1/2-x1,1/2+x2,x3,-x4

_space_group_name_H-M_alt         'P b c 21'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
  1  x,y,z
  2  x,-y,1/2+z
  3  1/2-x,1/2-y,1/2+z
  4  1/2-x,1/2+y,z

_chemical_formula_sum             'Hf0.008 O4 Ti1 Zr0.992'
_chemical_formula_weight          203.8
_chemical_name_common             ?
_chemical_name_mineral            ?
_exptl_crystal_type_of_structure  mod
_cell_modulation_dimension        1
_diffrn_ambient_temperature       298
_diffrn_ambient_pressure          ?
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength      0.71069
_diffrn_source                    'X-ray tube'
_diffrn_reflns_satellite_order_max 1
_exptl_special_details            ?
_refine_special_details           
;
Occupational parameters restricted by penalty functions.
The amount of Hf was detected by energy-dispersive X-ray analysis 
Hf/Zr=0.008/0.992.

WARNING: The published thermal displacement parameters, Biso, have been 
converted to Uiso.
;

loop_
  _atom_type_symbol
  Zr Ti O

loop_
  _atom_site_description
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_site_symmetry_multiplicity
  _atom_site_occupancy
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  'Common site for Hf and Zr atoms'  Zr/Hf  Zr  4  0.45(1)   0.027(1)   0.285(1)       0.25  0.0029(3)  Uani
  .                                  Ti     Ti  4     0.55  -0.021(1)   0.267(1)   0.211(2)  0.0105(4)  Uani
  .                                  O1     O   4  0.55(3)   0.278(6)   0.100(5)   0.061(5)  0.0090(3)  Uani
  .                                  O2     O   4     0.45  0.241(12)  0.085(11)  0.014(12)  0.0067(3)  Uani
  .                                  O3     O   4  0.48(5)   0.759(7)   0.569(6)   0.450(7)  0.0076(3)  Uani
  .                                  O4     O   4     0.52   0.774(6)   0.615(6)   0.366(7)  0.0046(1)  Uani

_refine_ls_mod_func_description   
;
Displacive modulation:Fourier series. 1st-order harmonics.
Occupational modulation:Fourier series. 1st-order harmonics.
;

_refine_ls_F_calc_details         'Gaussian integration'
loop_
  _cell_wave_vector_seq_id
  _cell_wave_vector_x
  _cell_wave_vector_y
  _cell_wave_vector_z
  1  0.43  0  0

loop_
  _atom_site_Fourier_wave_vector_seq_id
  _atom_site_Fourier_wave_vector_x
  _atom_site_Fourier_wave_vector_y
  _atom_site_Fourier_wave_vector_z
  1  0.43  0  0

loop_
  _atom_site_displace_Fourier_id
  _atom_site_displace_Fourier_atom_site_label
  _atom_site_displace_Fourier_axis
  _atom_site_displace_Fourier_wave_vector_seq_id
  Zr/Hfx1 Zr/Hf  x  1 
  Zr/Hfy1 Zr/Hf  y  1 
  Zr/Hfz1 Zr/Hf  z  1 
  Tix1    Ti     x  1 
  Tiy1    Ti     y  1 
  Tiz1    Ti     z  1 
  O1x1    O1     x  1 
  O1y1    O1     y  1 
  O1z1    O1     z  1 
  O2x1    O2     x  1 
  O2y1    O2     y  1 
  O2z1    O2     z  1 
  O3x1    O3     x  1 
  O3y1    O3     y  1 
  O3z1    O3     z  1 
  O4x1    O4     x  1 
  O4y1    O4     y  1 
  O4z1    O4     z  1

loop_
  _atom_site_displace_Fourier_param_id
  _atom_site_displace_Fourier_param_cos
  _atom_site_displace_Fourier_param_sin
  Zr/Hfx1  -0.009(1)   -0.014(1)
  Zr/Hfy1  -0.005(1)   -0.020(1)
  Zr/Hfz1  -0.027(1)   -0.039(1)
  Tix1     -0.004(1)   -0.005(1)
  Tiy1      0.005(1)   -0.014(1)
  Tiz1      0.066(2)    0.037(1)
  O1x1      0.008(7)    0.030(7)
  O1y1      0.016(5)    0.012(6)
  O1z1      0.031(5)    0.043(7)
  O2x1     -0.010(7)   0.028(14)
  O2y1      0.009(5)  -0.015(14)
  O2z1      0.013(8)  -0.085(14)
  O3x1     -0.030(9)    0.014(6)
  O3y1     -0.002(8)   -0.006(5)
  O3z1     -0.002(9)   -0.008(6)
  O4x1     -0.001(8)   -0.003(4)
  O4y1     -0.008(8)   -0.013(4)
  O4z1      0.057(9)    0.004(6)

loop_
  _atom_site_occ_Fourier_id
  _atom_site_occ_Fourier_atom_site_label
  _atom_site_occ_Fourier_wave_vector_seq_id
  Zr/Hfo1 Zr/Hf  1 
  Tio1    Ti     1 
  O1o1    O1     1 
  O2o1    O2     1 
  O3o1    O3     1 
  O4o1    O4     1

loop_
  _atom_site_occ_Fourier_param_id
  _atom_site_occ_Fourier_param_cos
  _atom_site_occ_Fourier_param_sin
  Zr/Hfo1 0.30(1)   0.37(1)
  Tio1      -0.30     -0.37
  O1o1    0.11(1)  -0.49(2)
  O2o1      -0.11      0.49
  O3o1    0.45(7)  -0.17(4)
  O4o1      -0.45      0.17

_reflns_number_gt                 1647
_refine_ls_R_factor_gt            0.093
_refine_ls_wR_factor_all          0.094

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_number_gt
  _reflns_class_R_factor_gt
  Main  'Main reflections'      565  0.067
  Sat1  '1st-order satellites' 1082  0.113

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