Chemical Manipulation of Magnetic Ordering in Mn1-xSnxBi2Se4 Solid-Solutions
Kulugammana G. S. Ranmohotti; Honore Djieutedjeu; Pierre F. P. Poudeu; Journal of the American Chemical Society 134 (2012) 14033–14042; doi:10.1021/ja303952w

data_4118540
_publ_contact_author_address
;
Laboratory for Emerging Energy and Electronic Materials, 
Department of Materials Science and Engineering, 
University of Michigan, Ann Arbor, 48109, USA
;
_publ_contact_author_email       ppoudeup@umich.edu
_publ_contact_author_name        'Dr. Pierre Ferdinand Poudeu Poudeu'
_publ_section_title
;
 Chemical Manipulation of Magnetic Ordering in Mn1-xSnxBi2Se4
 Solid-Solutions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14033
_journal_page_last               14042
_journal_paper_doi               10.1021/ja303952w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Bi2 Mn Se4'
_chemical_formula_weight         788.74
_chemical_melting_point          1041
_chemical_name_systematic
; 
 Manganese Dibismuth Selenide (1/2/4)  
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif-file'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.319(3)
_cell_length_b                   4.0703(8)
_cell_length_c                   15.179(3)
_cell_measurement_reflns_used    5524
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.0
_cell_volume                     742.8(3)
_computing_cell_refinement       'CELL (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_data_collection       'EXPOSE (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_data_reduction
'INTEGRATE (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'IPDS-2T Stoe'
_diffrn_measurement_method
'fixed phi and incremental omega oscillation 1 degree, 4 min exposure time'
_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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4952
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    68.428
_exptl_absorpt_correction_T_max  0.074
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
crystal description from video camera using FACEIT 
(STOE & Cie GmbH, Darmstadt, 2003) and optimized with X-SHAPE 
(STOE & Cie GmbH, Darmstadt, 2003) 
using set of equivalent reflections
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.054
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.127
_refine_diff_density_min         -2.243
_refine_diff_density_rms         0.402
_refine_ls_extinction_coef       0.00075(9)
_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   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1024
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+9.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                889
_reflns_number_total             1024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303952w_si_003_1.cif
_cod_data_source_block           MnBi2Se4-100K
_cod_original_cell_volume        742.7(3)
_cod_database_code               4118540