Phase-Change Materials Exhibiting Tristability: Interconverting Forms of Crystalline α-, β-, and Glassy K2ZnSn3S8
Zohreh Hassanzadeh Fard; Mercouri G. Kanatzidis; Inorganic Chemistry 51 (2012) 7963–7965; doi:10.1021/ic301276y

data_4329960
_publ_contact_author
;
Kanatzidis, Mercouri G.
Department of Chemistry, Northwestern University
2145 Sheridan Road
Evanston, IL 60208, USA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_fax         847-491-5937
_publ_contact_author_phone       847-467-1541
_publ_section_title
;
 Phase-Change Materials Exhibiting Tristability: Interconverting Forms of
 Crystalline \a-, \b-, and Glassy K2ZnSn3S8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7963
_journal_page_last               7965
_journal_paper_doi               10.1021/ic301276y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'K0.5 S2 Sn0.75 Zn0.25'
_chemical_formula_weight         189.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   13.126(2)
_cell_length_b                   13.126(2)
_cell_length_c                   13.126(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2261.5(6)
_computing_cell_refinement       'XAREA 1.55 (Stoe 2009)'
_computing_data_collection       'XAREA 1.55 (Stoe 2009)'
_computing_data_reduction        'XAREA 1.55 (Stoe 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       \w
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13597
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    8.104
_exptl_absorpt_correction_T_max  0.1782
_exptl_absorpt_correction_T_min  0.1267
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.331
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.682
_refine_diff_density_min         -2.256
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0481
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                614
_reflns_number_total             667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301276y_si_002_2.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_Hall     '-P 2ac 2ab'
_cod_original_formula_sum        'K0.50 S2 Sn0.75 Zn0.25'
_cod_database_code               4329960