B-IncStrDB

#\#CIF_1.0
################################################################################
#                                                                              #
#                 This CIF is a part of the B-IncStrDB                         #
#              (Bilbao Incommensurate Structures Database)                     #
#                  http://www.cryst.ehu.eus/bincstrdb/                         #
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#   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  #
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data_TaTe

loop_
  _publ_author_name
  'Budkowski, A.'
  'Prodan, A.'
  'Marinkovic, V.'
  'Kucharczyk, D.'
  'Uszynski, I.'
  'Boswell, F.W.'

_publ_section_title               
;A superspace-group description of the commensurately modulated structure of 
TaTe~4~
;

_journal_name_full                'Acta Cryst. B'
_journal_volume                   45
_journal_year                     1989
_journal_page_first               529
_journal_page_last                534
_journal_paper_doi                https://doi.org/10.1107/S0108768189007743

_cell_length_a                    13.0308(10)
_cell_length_b                    13.0308(10)
_cell_length_c                    6.8118(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1156.66(13)
_cell_formula_units_Z             8
_exptl_crystal_density_diffrn     7.9376
_exptl_absorpt_coefficient_mu     38.622
_cell_measurement_temperature     ?
_space_group_crystal_system       tetragonal
_space_group_ssg_name_WJJ         'P:P 4/n c c:1 -1 1 1'
_space_group_ssg_name             P4/ncc(00\g)0000
loop_
  _space_group_symop_ssg_id
  _space_group_symop_ssg_operation_algebraic
   1  x1,x2,x3,x4
   2  -x2,1/2+x1,x3,x4
   3  1/2-x1,x2,1/2+x3,x4
   4  1/2-x1,1/2-x2,x3,x4
   5  -x2,-x1,1/2+x3,x4
   6  1/2+x2,-x1,x3,x4
   7  x1,1/2-x2,1/2+x3,x4
   8  1/2+x2,1/2+x1,1/2+x3,x4
   9  -x1,-x2,-x3,-x4
  10  x2,1/2-x1,-x3,-x4
  11  1/2+x1,-x2,1/2-x3,-x4
  12  1/2+x1,1/2+x2,-x3,-x4
  13  x2,x1,1/2-x3,-x4
  14  1/2-x2,x1,-x3,-x4
  15  -x1,1/2+x2,1/2-x3,-x4
  16  1/2-x2,1/2-x1,1/2-x3,-x4

_space_group_name_H-M_alt         'P 4/n c c'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
   1  x,y,z
   2  -y,1/2+x,z
   3  1/2-x,y,1/2+z
   4  1/2-x,1/2-y,z
   5  -y,-x,1/2+z
   6  1/2+y,-x,z
   7  x,1/2-y,1/2+z
   8  1/2+y,1/2+x,1/2+z
   9  -x,-y,-z
  10  y,1/2-x,-z
  11  1/2+x,-y,1/2-z
  12  1/2+x,1/2+y,-z
  13  y,x,1/2-z
  14  1/2-y,x,-z
  15  -x,1/2+y,1/2-z
  16  1/2-y,1/2-x,1/2-z

_chemical_formula_sum             'Ta1 Te4'
_chemical_formula_weight          691.3
_chemical_name_common             ?
_chemical_name_mineral            ?
_exptl_crystal_type_of_structure  mod
_cell_modulation_dimension        1
_diffrn_ambient_temperature       ?
_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            
;
Experimental data taken from:
Bronsema, van Smaalen, de Boer, Wiegers, Jellinek &amp; Mahy
Acta Cryst. (1987) B43, 305-313
;

_refine_special_details           
;
Commensurate struture described within the superspace formalism.
Global phase fixed at t=0.
Reflections with |F|&lt;3\s(F) and \q&gt;47.7^o^ were excluded.
;

loop_
  _atom_type_symbol
  Ta Te

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
  'Ta of columns A and B'  TaAB  Ta   4  1        0.75        0.25         0.25  ?  Uani
  'Ta of columns C and D'  TaCD  Ta   4  1        0.25        0.25   0.24806(2)  ?  Uani
  'Te of columns A and B'  TeAB  Te  16  1  0.82139(6)  0.41336(7)   0.00016(3)  ?  Uani
  'Te of columns C and D'  TeCD  Te  16  1  0.32182(6)  0.41343(7)  -0.00215(2)  ?  Uani

_refine_ls_mod_func_description   'Displacive modulation:Fourier series. 1st-order harmonics.'
_refine_ls_F_calc_details         'Bessel functions'
loop_
  _cell_wave_vector_seq_id
  _cell_wave_vector_x
  _cell_wave_vector_y
  _cell_wave_vector_z
  1  0  0  0.666666

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  0  0.666666

_atom_sites_modulation_global_phase_t_1 ?

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
  TaABz1 TaAB  z  1 
  TaCDz1 TaCD  z  1 
  TeABx1 TeAB  x  1 
  TeABy1 TeAB  y  1 
  TeABz1 TeAB  z  1 
  TeCDx1 TeCD  x  1 
  TeCDy1 TeCD  y  1 
  TeCDz1 TeCD  z  1

loop_
  _atom_site_displace_Fourier_param_id
  _atom_site_displace_Fourier_param_cos
  _atom_site_displace_Fourier_param_sin
  TaABz1            0   0.04553(14)
  TaCDz1  0.03862(15)  -0.02574(16)
  TeABx1  -0.01054(8)   -0.00253(6)
  TeABy1  -0.00544(7)    0.00036(6)
  TeABz1 -0.00162(13)   0.00860(12)
  TeCDx1   0.00859(7)    0.00289(6)
  TeCDy1   0.00211(6)    0.00748(8)
  TeCDz1  0.00798(13)  -0.00462(11)

loop_
  _atom_site_aniso_label
  _atom_site_aniso_type_symbol
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_12
  _atom_site_aniso_U_13
  _atom_site_aniso_U_23
  TaAB  Ta  0.0064(3)  0.0064(3)  0.0061(2)  -0.0004(3)           0           0
  TaCD  Ta  0.0065(3)  0.0065(3)  0.0063(2)           0           0           0
  TeAB  Te  0.0091(3)  0.0079(3)  0.0092(3)  -0.0005(2)  -0.0001(2)  -0.0006(2)
  TeCD  Te  0.0090(3)  0.0086(3)  0.0090(3)  -0.0006(2)  -0.0001(1)   0.0003(1)

_reflns_number_gt                 3998
_refine_ls_R_factor_gt            0.059
_refine_ls_wR_factor_all          ?

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_R_factor_gt
  Main  'Main reflections'     0.031 
  Sat1  '1st-order satellites' 0.075

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