Intercalation of alkali metal into WTe<sub>2</sub>, the crystal structure of <i>A</i><sub>0.5</sub>WTe<sub>2</sub> and observation of a metal-to-semiconductor transition.
Schmidt, Patrick; Strauß, Fabian; Scheele, Marcus; Romao, Carl P.; Meyer, Hans-Jürgen; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3296–3309; doi:10.1039/d5dt02775f

data_7720068
_publ_section_title
;
 Intercalation of alkali metal into WTe<sub>2</sub>, the crystal structure
 of <i>A</i><sub>0.5</sub>WTe<sub>2</sub> and observation of a
 metal-to-semiconductor transition.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3296
_journal_page_last               3309
_journal_paper_doi               10.1039/d5dt02775f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Te8 W4, 2(K)'
_chemical_formula_sum            'K2 Te8 W4'
_chemical_formula_weight         1834.36
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.1069(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.29743(8)
_cell_length_b                   17.2594(2)
_cell_length_c                   7.24144(8)
_cell_measurement_temperature    298
_cell_volume                     796.874(16)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    Expo2014
_diffrn_ambient_temperature      298
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_diffrn_measurement_device_type  'STOE StadIP'
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    169.664
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.645
_exptl_crystal_description       powder
_pd_char_colour                  black
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        110.00000
_pd_meas_2theta_range_min        6.99500
_pd_meas_number_of_points        6868
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        110.0065
_pd_proc_2theta_range_min        7.0015
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr
'Modified March-Dollase (020), Pref1 = 1.20175, Pref2 = 0.00000'
_pd_proc_ls_profile_function     'Modified Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_prof_R_factor        3.3777
_pd_proc_ls_prof_wR_expected     4.2579
_pd_proc_ls_prof_wR_factor       4.3049
_pd_proc_wavelength              1.540600
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              0.3
_pd_spec_size_equat              0.01
_refine_ls_goodness_of_fit_all   1.0109
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.4426
_refine_ls_shift/su_max          0.0000
_cod_data_source_file            d5dt02775f7.cif
_cod_data_source_block           KxWTe2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720066--7720068.cif.
;
_cod_original_cell_volume        796.876(16)
_cod_database_code               7720068
_pd_proc_ls_prof_cr_factor       6.7300
_pd_proc_ls_prof_cwr_factor      7.2143
_pd_proc_ls_prof_cwr_expected    7.1355
_pd_proc_ls_prof_chi2            1.0222
_pd_proc_ls_prof_echi2           1.0456