Grammatikopoulosite, NiVP, a New Phosphide from the Chromitite of the Othrys Ophiolite, Greece
Bindi,; Zaccarini,; Ifandi,; Tsikouras,; Stanley,; Garuti,; Mauro,; Minerals 10 (2020) 131–; doi:10.3390/min10020131

data_1557233
_publ_section_title
;
 Grammatikopoulosite, NiVP, a New Phosphide from the Chromitite of the
 Othrys Ophiolite, Greece
;
_journal_issue                   2
_journal_name_full               Minerals
_journal_page_first              131
_journal_paper_doi               10.3390/min10020131
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'S8 V7'
_chemical_formula_weight         613.06
_chemical_name_mineral           eliopoulosite
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32 2 1'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   6.689(3)
_cell_length_b                   6.689(3)
_cell_length_c                   17.403(6)
_cell_measurement_reflns_used    199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.3
_cell_measurement_theta_min      7.5
_cell_volume                     674.3(5)
_computing_cell_refinement       'APEX3 (Bruker Inc., 2016)'
_computing_data_collection       'APEX3 (Bruker Inc., 2016)'
_computing_data_reduction        'APEX3 (Bruker Inc., 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3252
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    8.744
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSPACK</i>; Bruker Inc., 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.301
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0363
_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^)+(0.1078P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                398
_reflns_number_total             1289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            minerals-689096-supplementary.cif
_cod_data_source_block           eliopoulosite
_cod_original_cell_volume        674.4(5)
_cod_original_sg_symbol_H-M      'P32 2 1'
_cod_database_code               1557233