#------------------------------------------------------------------------------
#$Date: 2025-02-26 05:20:08 +0200 (Wed, 26 Feb 2025) $
#$Revision: 297863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/39/1573984.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_1573984
loop_
_publ_author_name
'Liu, Huizi'
'Fan, Changzeng'
'Wen, Bin'
'Zhang, Lifeng'
_publ_section_title
;
 Titanium vanadium nickel, TiV0.08Ni0.92
;
_journal_coeditor_code           HB4492
_journal_issue                   2
_journal_name_full               IUCrData
_journal_paper_doi               10.1107/S2414314625001476
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'Ti V0.08 Ni0.92'
_chemical_formula_moiety         'Ti V0.08 Ni0.92'
_chemical_formula_sum            'Ni0.92 Ti V0.08'
_chemical_formula_weight         105.96
_chemical_name_systematic
;
Titanium vanadium nickel
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   2.9895(6)
_cell_length_b                   2.9895(6)
_cell_length_c                   2.9895(6)
_cell_measurement_reflns_used    433
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      6.83
_cell_volume                     26.717(9)
_computing_cell_refinement
;
APEX3 (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            774
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         6.827
_exptl_absorpt_coefficient_mu    23.336
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    6.585
_exptl_crystal_description       lump
_exptl_crystal_F_000             50
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_reflns         14
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.385
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0223
_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/[σ²(Fo²)+0.1191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                12
_reflns_number_total             14
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb4492.cif
_cod_data_source_block           I
_cod_original_cell_volume        26.717(16)
_cod_original_formula_sum        'Ti V0.08 Ni0.92'
_cod_database_code               1573984
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.000000 0.000000 0.000000 0.0332(12) Uani d 0.92(7) A 1
V V1 0.000000 0.000000 0.000000 0.0332(12) Uani d 0.08(7) A 2
Ti Ti1 0.500000 0.500000 0.500000 0.0257(14) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
Ti1 Ni1 Ti1 1_444 . 180.0 ?
Ti1 Ni1 Ti1 1_444 1_455 109.5 ?
Ti1 Ni1 Ti1 . 1_455 70.5 ?
Ti1 Ni1 Ti1 1_444 1_545 109.5 ?
Ti1 Ni1 Ti1 . 1_545 70.5 ?
Ti1 Ni1 Ti1 1_455 1_545 109.5 ?
Ti1 Ni1 Ti1 1_444 1_445 70.5 ?
Ti1 Ni1 Ti1 . 1_445 109.5 ?
Ti1 Ni1 Ti1 1_455 1_445 70.5 ?
Ti1 Ni1 Ti1 1_545 1_445 70.5 ?
Ti1 Ni1 Ti1 1_444 1_554 109.5 ?
Ti1 Ni1 Ti1 . 1_554 70.5 ?
Ti1 Ni1 Ti1 1_455 1_554 109.5 ?
Ti1 Ni1 Ti1 1_545 1_554 109.5 ?
Ti1 Ni1 Ti1 1_445 1_554 180.0 ?
Ti1 Ni1 Ti1 1_444 1_454 70.5 ?
Ti1 Ni1 Ti1 . 1_454 109.5 ?
Ti1 Ni1 Ti1 1_455 1_454 70.5 ?
Ti1 Ni1 Ti1 1_545 1_454 180.0 ?
Ti1 Ni1 Ti1 1_445 1_454 109.5 ?
Ti1 Ni1 Ti1 1_554 1_454 70.5 ?
Ti1 Ni1 Ti1 1_444 1_544 70.5 ?
Ti1 Ni1 Ti1 . 1_544 109.5 ?
Ti1 Ni1 Ti1 1_455 1_544 180.0 ?
Ti1 Ni1 Ti1 1_545 1_544 70.5 ?
Ti1 Ni1 Ti1 1_445 1_544 109.5 ?
Ti1 Ni1 Ti1 1_554 1_544 70.5 ?
Ti1 Ni1 Ti1 1_454 1_544 109.5 ?
Ti1 Ni1 Ni1 1_444 1_545 54.7 ?
Ti1 Ni1 Ni1 . 1_545 125.3 ?
Ti1 Ni1 Ni1 1_455 1_545 125.3 ?
Ti1 Ni1 Ni1 1_545 1_545 54.7 ?
Ti1 Ni1 Ni1 1_445 1_545 54.7 ?
Ti1 Ni1 Ni1 1_554 1_545 125.3 ?
Ti1 Ni1 Ni1 1_454 1_545 125.3 ?
Ti1 Ni1 Ni1 1_544 1_545 54.7 ?
Ti1 Ni1 Ni1 1_444 1_554 54.7 ?
Ti1 Ni1 Ni1 . 1_554 125.3 ?
Ti1 Ni1 Ni1 1_455 1_554 125.3 ?
Ti1 Ni1 Ni1 1_545 1_554 125.3 ?
Ti1 Ni1 Ni1 1_445 1_554 125.3 ?
Ti1 Ni1 Ni1 1_554 1_554 54.7 ?
Ti1 Ni1 Ni1 1_454 1_554 54.7 ?
Ti1 Ni1 Ni1 1_544 1_554 54.7 ?
Ni1 Ni1 Ni1 1_545 1_554 90.0 ?
Ti1 Ni1 Ni1 1_444 1_556 125.3 ?
Ti1 Ni1 Ni1 . 1_556 54.7 ?
Ti1 Ni1 Ni1 1_455 1_556 54.7 ?
Ti1 Ni1 Ni1 1_545 1_556 54.7 ?
Ti1 Ni1 Ni1 1_445 1_556 54.7 ?
Ti1 Ni1 Ni1 1_554 1_556 125.3 ?
Ti1 Ni1 Ni1 1_454 1_556 125.3 ?
Ti1 Ni1 Ni1 1_544 1_556 125.3 ?
Ni1 Ni1 Ni1 1_545 1_556 90.0 ?
Ni1 Ni1 Ni1 1_554 1_556 180.0 ?
Ti1 Ni1 Ni1 1_444 1_565 125.3 ?
Ti1 Ni1 Ni1 . 1_565 54.7 ?
Ti1 Ni1 Ni1 1_455 1_565 54.7 ?
Ti1 Ni1 Ni1 1_545 1_565 125.3 ?
Ti1 Ni1 Ni1 1_445 1_565 125.3 ?
Ti1 Ni1 Ni1 1_554 1_565 54.7 ?
Ti1 Ni1 Ni1 1_454 1_565 54.7 ?
Ti1 Ni1 Ni1 1_544 1_565 125.3 ?
Ni1 Ni1 Ni1 1_545 1_565 180.0 ?
Ni1 Ni1 Ni1 1_554 1_565 90.0 ?
Ni1 Ni1 Ni1 1_556 1_565 90.0 ?
Ti1 V1 Ti1 1_444 . 180.0 ?
Ti1 V1 Ti1 1_444 1_455 109.5 ?
Ti1 V1 Ti1 . 1_455 70.5 ?
Ti1 V1 Ti1 1_444 1_544 70.5 ?
Ti1 V1 Ti1 . 1_544 109.5 ?
Ti1 V1 Ti1 1_455 1_544 180.0 ?
Ti1 V1 Ti1 1_444 1_454 70.5 ?
Ti1 V1 Ti1 . 1_454 109.5 ?
Ti1 V1 Ti1 1_455 1_454 70.5 ?
Ti1 V1 Ti1 1_544 1_454 109.5 ?
Ti1 V1 Ti1 1_444 1_554 109.5 ?
Ti1 V1 Ti1 . 1_554 70.5 ?
Ti1 V1 Ti1 1_455 1_554 109.5 ?
Ti1 V1 Ti1 1_544 1_554 70.5 ?
Ti1 V1 Ti1 1_454 1_554 70.5 ?
Ti1 V1 Ti1 1_444 1_445 70.5 ?
Ti1 V1 Ti1 . 1_445 109.5 ?
Ti1 V1 Ti1 1_455 1_445 70.5 ?
Ti1 V1 Ti1 1_544 1_445 109.5 ?
Ti1 V1 Ti1 1_454 1_445 109.5 ?
Ti1 V1 Ti1 1_554 1_445 180.0 ?
Ti1 V1 Ti1 1_444 1_545 109.5 ?
Ti1 V1 Ti1 . 1_545 70.5 ?
Ti1 V1 Ti1 1_455 1_545 109.5 ?
Ti1 V1 Ti1 1_544 1_545 70.5 ?
Ti1 V1 Ti1 1_454 1_545 180.0 ?
Ti1 V1 Ti1 1_554 1_545 109.5 ?
Ti1 V1 Ti1 1_445 1_545 70.5 ?
Ni1 Ti1 Ni1 1_666 . 180.0 ?
Ni1 Ti1 Ni1 1_666 1_655 109.5 ?
Ni1 Ti1 Ni1 . 1_655 70.5 ?
Ni1 Ti1 Ni1 1_666 1_565 109.5 ?
Ni1 Ti1 Ni1 . 1_565 70.5 ?
Ni1 Ti1 Ni1 1_655 1_565 109.5 ?
Ni1 Ti1 Ni1 1_666 1_665 70.5 ?
Ni1 Ti1 Ni1 . 1_665 109.5 ?
Ni1 Ti1 Ni1 1_655 1_665 70.5 ?
Ni1 Ti1 Ni1 1_565 1_665 70.5 ?
Ni1 Ti1 Ni1 1_666 1_556 109.5 ?
Ni1 Ti1 Ni1 . 1_556 70.5290(10) ?
Ni1 Ti1 Ni1 1_655 1_556 109.5 ?
Ni1 Ti1 Ni1 1_565 1_556 109.5 ?
Ni1 Ti1 Ni1 1_665 1_556 180.0 ?
Ni1 Ti1 Ni1 1_666 1_656 70.5 ?
Ni1 Ti1 Ni1 . 1_656 109.5 ?
Ni1 Ti1 Ni1 1_655 1_656 70.5 ?
Ni1 Ti1 Ni1 1_565 1_656 180.0 ?
Ni1 Ti1 Ni1 1_665 1_656 109.5 ?
Ni1 Ti1 Ni1 1_556 1_656 70.5 ?
Ni1 Ti1 Ni1 1_666 1_566 70.5 ?
Ni1 Ti1 Ni1 . 1_566 109.5 ?
Ni1 Ti1 Ni1 1_655 1_566 180.0 ?
Ni1 Ti1 Ni1 1_565 1_566 70.5 ?
Ni1 Ti1 Ni1 1_665 1_566 109.5 ?
Ni1 Ti1 Ni1 1_556 1_566 70.5 ?
Ni1 Ti1 Ni1 1_656 1_566 109.5 ?
Ni1 Ti1 Ti1 1_666 1_556 54.7 ?
Ni1 Ti1 Ti1 . 1_556 125.3 ?
V1 Ti1 Ti1 . 1_556 125.3 ?
Ni1 Ti1 Ti1 1_655 1_556 125.3 ?
Ni1 Ti1 Ti1 1_565 1_556 125.3 ?
Ni1 Ti1 Ti1 1_665 1_556 125.3 ?
Ni1 Ti1 Ti1 1_556 1_556 54.7 ?
Ni1 Ti1 Ti1 1_656 1_556 54.7 ?
Ni1 Ti1 Ti1 1_566 1_556 54.7 ?
Ni1 Ti1 Ti1 1_666 1_554 125.3 ?
Ni1 Ti1 Ti1 . 1_554 54.7 ?
Ni1 Ti1 Ti1 1_655 1_554 54.7 ?
Ni1 Ti1 Ti1 1_565 1_554 54.7 ?
Ni1 Ti1 Ti1 1_665 1_554 54.7 ?
Ni1 Ti1 Ti1 1_556 1_554 125.3 ?
Ni1 Ti1 Ti1 1_656 1_554 125.3 ?
Ni1 Ti1 Ti1 1_566 1_554 125.3 ?
Ti1 Ti1 Ti1 1_556 1_554 180.0 ?
Ni1 Ti1 Ti1 1_666 1_545 125.3 ?
Ni1 Ti1 Ti1 . 1_545 54.7 ?
Ni1 Ti1 Ti1 1_655 1_545 54.7 ?
Ni1 Ti1 Ti1 1_565 1_545 125.3 ?
Ni1 Ti1 Ti1 1_665 1_545 125.3 ?
Ni1 Ti1 Ti1 1_556 1_545 54.7 ?
Ni1 Ti1 Ti1 1_656 1_545 54.7 ?
Ni1 Ti1 Ti1 1_566 1_545 125.3 ?
Ti1 Ti1 Ti1 1_556 1_545 90.0 ?
Ti1 Ti1 Ti1 1_554 1_545 90.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 Ti1 1_444 2.5890(5) ?
Ni1 Ti1 . 2.5890(5) ?
Ni1 Ti1 1_455 2.5890(5) ?
Ni1 Ti1 1_545 2.5890(5) ?
Ni1 Ti1 1_445 2.5890(5) ?
Ni1 Ti1 1_554 2.5890(5) ?
Ni1 Ti1 1_454 2.5890(5) ?
Ni1 Ti1 1_544 2.5890(5) ?
Ni1 Ni1 1_545 2.9895(6) ?
Ni1 Ni1 1_554 2.9895(6) ?
Ni1 Ni1 1_556 2.9895(6) ?
Ni1 Ni1 1_565 2.9895(6) ?
V1 Ti1 1_444 2.5890(5) ?
V1 Ti1 . 2.5890(5) ?
V1 Ti1 1_455 2.5890(5) ?
V1 Ti1 1_544 2.5890(5) ?
V1 Ti1 1_454 2.5890(5) ?
V1 Ti1 1_554 2.5890(5) ?
V1 Ti1 1_445 2.5890(5) ?
V1 Ti1 1_545 2.5890(5) ?
Ti1 Ti1 1_556 2.9895(6) ?
Ti1 Ti1 1_554 2.9895(6) ?
Ti1 Ti1 1_545 2.9895(6) ?
