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_4329959
_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            'K2 S8 Sn3 Zn'
_chemical_formula_weight         756.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.04(3)
_cell_angle_beta                 91.64(3)
_cell_angle_gamma                115.76(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3656(15)
_cell_length_b                   7.9996(16)
_cell_length_c                   15.319(3)
_cell_measurement_temperature    100(2)
_cell_volume                     807.5(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.986
_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  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9228
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    7.565
_exptl_absorpt_correction_T_max  0.4013
_exptl_absorpt_correction_T_min  0.3123
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    3.110
_exptl_crystal_description       yellow
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.736
_refine_diff_density_min         -2.093
_refine_diff_density_rms         0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0814P)^2^+19.1515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                3185
_reflns_number_total             4289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301276y_si_002_1.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        807.5(3)
_cod_database_code               4329959