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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/30/2213049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213049
loop_
_publ_author_name
'I. Rosales'
'E. A. Juarez-Arellano'
'C. R. Magaña'
'L. Bucio'
'E. Orozco'
_publ_section_title
;
Incorporation of vanadium(V) into the rutile-type phase of GeO₂: the solid
solution Ge~0.74~V~0.21~□~0.05~O₂
;
_journal_coeditor_code           WM2097
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i99
_journal_page_last               i101
_journal_paper_doi               10.1107/S1600536807010276
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Ge0.74 V0.21 O2'
_chemical_formula_moiety         'Ge0.74 O2 V0.21'
_chemical_formula_structural     'Ge0.74 O2 V0.21'
_chemical_formula_sum            'Ge0.74 O2 V0.21'
_chemical_formula_weight         96.43
_chemical_name_mineral           Argutite
_chemical_name_systematic        ' γ-vanadium germanium oxide'
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.40010(10)
_cell_length_b                   4.40010(10)
_cell_length_c                   2.86700(10)
_cell_measurement_temperature    295
_cell_volume                     55.510(10)
_computing_cell_refinement       'FULLPROF (Rodríguez-Carvajal, 2001'
_computing_data_collection       'DIFFRAC/AT (Siemens, 1993)'
_computing_data_reduction        FULLPROF
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2005)'
_computing_publication_material  FULLPROF
_computing_structure_refinement
;
FULLPROF
;
_computing_structure_solution    'coordinates taken from an isotypic compound'
_database_code_amcsd             0010475
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker Advance D8'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28
_exptl_absorpt_coefficient_mu    38.02
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.77
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             88.1
_refine_ls_goodness_of_fit_all   2.0
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     18
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            wm2097.cif
_cod_database_code               2213049
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x+1/2,z+1/2
3 -x,-y,z
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,y+1/2,z+1/2
6 y,x,z
7 x+1/2,-y+1/2,z+1/2
8 -y,-x,z
9 -x,-y,-z
10 y+1/2,-x+1/2,-z+1/2
11 x,y,-z
12 -y+1/2,x+1/2,-z+1/2
13 x+1/2,-y+1/2,-z+1/2
14 -y,-x,-z
15 -x+1/2,y+1/2,-z+1/2
16 y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
V 0.00000 0.00000 0.00000 0.00530(10) 0.21(2)
Ge 0.00000 0.00000 0.00000 0.00530(10) 0.74(2)
O 0.3054(3) 0.3054(3) 0.00000 0.00250(10) 1.00
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V V+5 0.18900 1.80700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge+4 -1.1630 0.8860 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O-2 0.0470 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Ge O 1_555 2_544 90.00(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ge O 1_555 1.9000(10)
Ge O 2_544 1.8770(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010475
