Metal to Semimetal Transition in CaMgSi Crystals Grown from Mg−Al Flux
Whalen, Jeffrey B.; Zaikina, Julia V.; Achey, Randall; Stillwell, Ryan; Zhou, Haidong; Wiebe, Christopher R.; Latturner, Susan E.; Chemistry of Materials 22 (2010) 1846–; doi:10.1021/cm9033275

data_4000954
_publ_section_title
;
 Metal to Semimetal Transition in CaMgSi Crystals Grown from Mg&#x2212;Al
 Flux
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1846
_journal_paper_doi               10.1021/cm9033275
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'Si, Ca, Mg'
_chemical_formula_sum            'Ca Mg Si'
_chemical_formula_weight         92.48
_chemical_melting_point          1234.1
_chemical_name_common            'calcium-magnesium silicide'
_chemical_name_systematic        'calcium-magnesium silicide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '2009-05-05 T12:00:00-00:00'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4752(2)
_cell_length_b                   4.42720(10)
_cell_length_c                   8.3149(2)
_cell_measurement_temperature    296(2)
_cell_volume                     275.175(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4235
_diffrn_reflns_theta_full        44.84
_diffrn_reflns_theta_max         44.84
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.105(5)
_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   1.050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         1177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+0.0252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                1015
_reflns_number_total             1177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9033275_si_003.cif
_cod_data_source_block           data
_cod_original_sg_symbol_H-M      'p n m a'
_cod_database_code               4000954