Gd3Ni2 and Gd3CoxNi2-x: magnetism and unexpected Co/Ni crystallographic ordering
Alessia Provino; Volodymyr Smetana; Durga Paudyal; Karl A. Gschneidner, Jr.; Anja-Verena Mudring; Vitalij K. Pecharsky; Pietro Manfrinetti; Marina Putti; Journal of Materials Chemistry C 4 (2016) 6078–6089; doi:10.1039/C6TC01035K

data_7234875
_publ_section_title
;
 Gd3Ni2 and Gd3CoxNi2-x: magnetism and unexpected Co/Ni crystallographic
 ordering
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6078
_journal_page_last               6089
_journal_paper_doi               10.1039/C6TC01035K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'Co Gd3 Ni'
_chemical_formula_weight         589.39
_chemical_melting_point          975
_chemical_name_systematic        'Tri gadolinium cobalt nickel'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.079(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.407(2)
_cell_length_b                   3.8118(7)
_cell_length_c                   9.5351(19)
_cell_measurement_reflns_used    597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.26
_cell_volume                     460.52(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1659
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    49.927
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            metallic-shiny
_exptl_crystal_density_diffrn    8.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             988
_exptl_crystal_recrystallization_method 'Peritectic formation'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.605
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.674
_refine_ls_extinction_coef       0.00024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+51.5826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                536
_reflns_number_total             597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-6078.cif
_cod_data_source_block           gd612_0m
_cod_original_cell_volume        460.51(14)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7234875