Ge~0.57~Ti~0.43~O~2~: a new high-pressure material with rutile-type crystal structure
Stoyanov, Emil; Leinenweber, Kurt; Groy, Thomas L.; Malik, Abds-Sami; Acta Crystallographica Section E 74 (2018) 1010–1012; doi:10.1107/S2056989018008988

data_2242542
_publ_section_title
;
 Ge~0.57~Ti~0.43~O~2~: a new high-pressure material with rutile-type
 crystal structure
;
_journal_coeditor_code           WM5451
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1010
_journal_page_last               1012
_journal_paper_doi               10.1107/S2056989018008988
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Ge1.14 Ti0.86 O4'
_chemical_formula_moiety         'Ge1.14 O4 Ti0.86'
_chemical_formula_sum            'Ge1.14 O4 Ti0.86'
_chemical_formula_weight         187.88
_chemical_name_systematic
;
Germanium titanium tetraoxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   notdet
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.493(2)
_cell_length_b                   4.493(2)
_cell_length_c                   2.9121(13)
_cell_measurement_reflns_used    538
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      33.2842
_cell_measurement_theta_min      4.5393
_cell_volume                     58.79(5)
_computing_cell_refinement
;
SAINT  (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT  (Bruker, 2014)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            722
_diffrn_reflns_theta_full        33.26
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         6.42
_exptl_absorpt_coefficient_mu    17.228
_exptl_absorpt_correction_T_max  0.40
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    5.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             87
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.927
_refine_ls_extinction_coef       0.58(7)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         77
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0347P)^2^+0.0217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                76
_reflns_number_total             77
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5451sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        58.79(6)
_cod_database_code               2242542
_shelx_hkl_checksum              99619
_shelx_res_checksum              63994
_cod_database_fobs_code 2242542