Quasi-Two-Dimensional Heterostructures (KM1 ‒ xTe)(LaTe3) (M = Mn and Zn) with Charge Density Waves
Bao, Jin-Ke; Malliakas, Christos D.; Zhang, Chi; Cai, Songting; Chen, Haijie; Rettie, Alexander J. E.; Fisher, Brandon L.; Chung, Duck Young; Dravid, Vinayak P.; Kanatzidis, Mercouri G.; Chemistry of Materials 33 (2021) 2155–2164; doi:10.1021/acs.chemmater.0c04923

data_4003886
_publ_section_title
;
 Quasi-Two-Dimensional Heterostructures (KM1&#x00A0;--&#x00A0;xTe)(LaTe3)
 (M = Mn and Zn) with Charge Density Waves
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2155
_journal_page_last               2164
_journal_paper_doi               10.1021/acs.chemmater.0c04923
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'K La Mn0.65 Te4'
_chemical_formula_weight         724.1
_space_group_IT_number           59
_space_group_name_Hall           'P 2ac 2ac -1ac'
_space_group_name_H-M_alt        'P m n m :1'
_space_group_ssg_name            Pmnm(01/2\g)s00
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4815(3)
_cell_length_b                   21.6649(16)
_cell_length_c                   4.5220(3)
_cell_measurement_temperature    293
_cell_modulation_dimension       1
_cell_volume                     439.05(5)
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_details      ' 200 frames, detector distance = 100 mm'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0066
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18531
_diffrn_reflns_theta_full        29.2
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_min         2.82
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    19.157
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_correction_T_min  0.0949
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-SHAPE2'
_exptl_crystal_density_diffrn    5.4774
_exptl_crystal_description       plate
_exptl_crystal_F_000             601
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.007
_refine_diff_density_max         4.51
_refine_diff_density_min         -4.01
_refine_ls_extinction_coef       2250(150)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    4.09
_refine_ls_goodness_of_fit_ref   3.22
_refine_ls_number_constraints    0
_refine_ls_number_parameters     89
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.0293
_refine_ls_shift/su_mean         0.0026
_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          0.1317
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                1879
_reflns_number_total             3087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm0c04923_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4003886.cif.
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_cod_database_code               4003886