Development and Loss of Ferromagnetism Controlled by the Interplay of Ge Concentration and Mn Vacancies in Structurally Modulated Y4Mn1-xGa12-yGey
Melanie C. Francisco; Christos D. Malliakas; Paula M. B. Piccoli; Matthias J. Gutmann; Arthur J. Schultz; Mercouri G. Kanatzidis; Journal of the American Chemical Society 132 (2010) 8998–9006; doi:10.1021/ja1009986

data_4102612
_publ_contact_author_address
;
Intense Pulsed Neutron Source
Argonne National Laboratory
Argonne IL 60439
;
_publ_contact_author_email       ajschultz2@gmail.com
_publ_contact_author_name        'Schultz, Arthur J.'
_publ_contact_author_phone       1(630)2524163
_publ_section_title
;
 Development and Loss of Ferromagnetism Controlled by the Interplay of Ge
 Concentration and Mn Vacancies in Structurally Modulated Y4Mn1-xGa12-yGey
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8998
_journal_page_last               9006
_journal_paper_doi               10.1021/ja1009986
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Ga7.98 Ge4.02 Mn0.95 Y4'
_chemical_formula_weight         1255.96
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_audit_author_name               'Paula M. B. Piccoli'
_audit_creation_date             2008-10-20T08:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-10-20T08:38  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.5860(20)
_cell_length_b                   8.5860(20)
_cell_length_c                   8.5860(20)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    298
_cell_volume                     633.0(3)
_computing_cell_refinement       'ISAW (local program)'
_computing_data_collection
;
IPNS SCD time-of-flight neutron Laue diffractometer   (Schultz <i>et al.</i>,
1984)
;
_computing_data_reduction        'ANVRED (local program)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 'not applicable to TOF Laue technique'
_diffrn_measured_fraction_theta_max 'not applicable to TOF Laue technique'
_diffrn_measurement_device_type  'IPNS single crystal diffractometer'
_diffrn_measurement_method       'Time-of-flight Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.4-9.7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1500
_diffrn_reflns_theta_full        'not applicable to TOF Laue technique'
_diffrn_reflns_theta_max         'not applicable to TOF Laue technique'
_diffrn_reflns_theta_min         'not applicable to TOF Laue technique'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '0.387 + 0.154 \l cm^-1^'
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.8739
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'IPNS ANVRED; (local program)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.5
_exptl_crystal_size_min          1.5
_pd_block_id
2008-10-20T08:38|Y298K|Paula_M._B._Piccoli|Overall
_pd_phase_name                   y298k
_refine_diff_density_max         '0.573 fm \%A^-3^'
_refine_diff_density_min         '-0.429 fm \%A^-3^'
_refine_ls_extinction_coef       '3.6(2) x 10^-5^'
_refine_ls_extinction_method     Lorentzian-type-I
_refine_ls_goodness_of_fit_all   1.24
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     32
_refine_ls_number_reflns         803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\sFo^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.103
_reflns_d_resolution_high        0.494
_reflns_d_resolution_low         6.071
_reflns_limit_h_max              8
_reflns_limit_h_min              -17
_reflns_limit_k_max              1
_reflns_limit_k_min              -17
_reflns_limit_l_max              8
_reflns_limit_l_min              -16
_reflns_number_gt                803
_reflns_number_total             1178
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja1009986_si_005.cif
_cod_data_source_block           Y298K_overall
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (102 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (422
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        632.96(26)
_cod_database_code               4102612
_cod_database_fobs_code          4102612