Designing Polar and Magnetic Oxides: Zn2FeTaO6 - in Search of Multiferroics.
Li, Man-Rong; Stephens, Peter W.; Retuerto, Maria; Sarkar, Tapati; Grams, Christoph P.; Hemberger, Joachim; Croft, Mark C.; Walker, David; Greenblatt, Martha; Journal of the American Chemical Society 136 (2014) 8508–8511; doi:10.1021/ja502774v

data_4121996
_publ_section_title
;
 Designing Polar and Magnetic Oxides: Zn2FeTaO6 - in Search of
 Multiferroics.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8508
_journal_page_last               8511
_journal_paper_doi               10.1021/ja502774v
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'Fe O6 Ta Zn2'
_chemical_formula_structural     'Zn2 Fe Ta O6'
_chemical_formula_sum            'Fe O6 Ta Zn2'
_chemical_formula_weight         463.58
_chemical_name_systematic
;
zinc iron tantalite
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.17086(15)
_cell_length_b                   5.17086
_cell_length_c                   13.9353(4)
_cell_measurement_temperature    298
_cell_volume                     322.680
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.70018
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    39.610
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    7.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             621.0
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        48.0
_pd_meas_2theta_range_min        3.0
_pd_meas_scan_method             step
_pd_phase_name
'from C:/MRL/Manuscript/Manuscript_Rutgers/Zn2FeMO6/SXRD/Ta/Lebail-'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        48.0
_pd_proc_2theta_range_min        3.0
_pd_proc_info_datetime           2014-01-24T11:36:20
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    147.346     2:   -54.8142     3:    20.6109     4:  -0.988657    
      5:   -4.07743     6:    17.0631     7:   -17.0632     8:    4.23944    
      9:    3.58216    10:   -5.52134    11:    1.33753    12:    1.42765    
     13:   0.789097    14:   3.637800E-0215:    1.81711    16:   -2.11690    
     17:    2.34221    18:   -1.08883    19:   -2.72796    20:    2.48790    
;
_pd_proc_ls_prof_R_factor        0.0582
_pd_proc_ls_prof_wR_expected     0.0672
_pd_proc_ls_prof_wR_factor       0.0772
_refine_ls_goodness_of_fit_all   1.15
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09270
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.862
_reflns_d_resolution_low         3.767
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -14
_reflns_number_total             116
_cod_data_source_file            ja502774v_si_002.cif
_cod_data_source_block           GG1115-ZFTO_overall
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (43
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (40
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121995--4121997.cif.
;
_cod_database_code               4121996
_cod_duplicate_entry 4121995