Disordered Structures of the TM-Mg-Zn 1/1 Quasicrystal Approximants (TM = Hf, Zr, or Ti) and Chemical Intergrowth
Cesar Pay Gómez; Satoshi Ohhashi; Akiji Yamamoto; An Pang Tsai; Inorganic Chemistry 47 (2008) 8258–8266; doi:10.1021/ic800874u

data_4305950
_publ_contact_author_address
;International Center for Young Scientists,
International Center for Materials 
NanoArchitectonics (ICYS-MANA), 
National Institute for Materials Science (NIMS), 
1-1 Namiki, Tsukuba, Ibaraki, 
305-0044, JAPAN
;
_publ_contact_author_email       GOMEZ.Cesar@nims.go.jp
_publ_contact_author_fax         +81-(0)29-860-4706
_publ_contact_author_name        'Cesar Pay G\'omez'
_publ_contact_author_phone       +81-(0)29-851-3354-8903
_publ_section_title
;
Disordered Structures of the TM-Mg-Zn 1/1 Quasicrystal Approximants (TM
= Hf, Zr, or Ti) and Chemical Intergrowth
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8258
_journal_page_last               8266
_journal_paper_doi               10.1021/ic800874u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Mg11.96 Ti8.17 Zn125.79'
_chemical_formula_sum            'Mg3.994 Ti1.361 Zn20.968'
_chemical_formula_weight         1533.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           200
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2 2 3'
_symmetry_space_group_name_H-M   'P m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   13.5541(8)
_cell_length_b                   13.5541(8)
_cell_length_c                   13.5541(8)
_cell_measurement_reflns_used    24955
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.01
_cell_volume                     2490.1(3)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Rigaku IP'
_diffrn_measurement_device_type  'R-AXIS RAPID II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24955
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    30.376
_exptl_absorpt_correction_T_max  0.159827
_exptl_absorpt_correction_T_min  0.069425
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; T. Higashi, 2001)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.1323
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             4241
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.69
_refine_ls_goodness_of_fit_ref   1.55
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1083
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                864
_reflns_number_total             1083
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic800874u_si_001_3.cif
_cod_data_source_block           (Ti-Mg-Zn)
_cod_database_code               4305950