GeSe: Optical Spectroscopy and Theoretical Study of a van der Waals Solar Absorber
Murgatroyd, Philip A. E.; Smiles, Matthew J.; Savory, Christopher N.; Shalvey, Thomas P.; Swallow, Jack E. N.; Fleck, Nicole; Robertson, Craig M.; Jäckel, Frank; Alaria, Jonathan; Major, Jonathan D.; Scanlon, David O.; Veal, Tim D.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c00453

data_4003515
_publ_section_title
;
 GeSe: Optical Spectroscopy and Theoretical Study of a van der Waals Solar
 Absorber
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c00453
_journal_year                    2020
_chemical_formula_moiety         '0.25(Ge4 Se4)'
_chemical_formula_sum            'Ge Se'
_chemical_formula_weight         151.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.833(2)
_cell_length_b                   3.8355(7)
_cell_length_c                   4.3954(9)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    250.72
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      3.76
_cell_volume                     182.63(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      250.72
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            967
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.486
_diffrn_reflns_theta_min         3.762
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.117
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.2076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1658 before and 0.0784 after correction. The Ratio of minimum to maximum transmission is 0.2785. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.512
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.130
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                191
_reflns_number_total             218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c00453_si_001.cif
_cod_data_source_block           gesesxrd
_cod_database_code               4003515
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.465
_shelx_estimated_absorpt_t_min   0.160
_olex2_refinement_description
;
;
_shelx_res_checksum              58879
_shelx_hkl_checksum              27207
_olex2_submission_special_instructions 'No special instructions were received'