Synthesis and Crystal Structure of δ-TaON, a Metastable Polymorph of Tantalum Oxide Nitride.
Lüdtke, Tobias; Schmidt, Alexander; Göbel, Caren; Fischer, Anna; Becker, Nils; Reimann, Christoph; Bredow, Thomas; Dronskowski, Richard; Lerch, Martin; Inorganic chemistry 53 (2014) 11691–11698; doi:10.1021/ic501726m

data_4341306
_publ_section_title
;
 Synthesis and Crystal Structure of \d-TaON, a Metastable Polymorph of
 Tantalum Oxide Nitride.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11691
_journal_page_last               11698
_journal_paper_doi               10.1021/ic501726m
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        synthetic
_chemical_formula_iupac          'Ta N O (tI12)'
_chemical_formula_sum            'N O Ta'
_chemical_formula_weight         210.96
_chemical_name_common            'delta tantalum oxide nitride'
_chemical_name_systematic        'tantalum oxide nitride (anatase type)'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   notdet
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.91954(16)
_cell_length_b                   3.91954(16)
_cell_length_c                   10.1132(5)
_cell_measurement_temperature    293
_cell_volume                     155.367(12)
_computing_data_collection       'X'Pert Data Collector (PANalytical, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2013)'
_computing_publication_material  'WinPLOTR (Roisnel, 2001)'
_computing_structure_refinement  'FULLPROF (Rodr\'iguez-Carvajal, 1993)'
_computing_structure_solution    'ICSD (Bergerhoff, 1987)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'solid-state RTMS detector'
_diffrn_detector_type            'PANalytical PIXcel'
_diffrn_measurement_device       '\q-\q geometry diffractometer'
_diffrn_measurement_device_type  'PANalytical X'Pert Pro'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_target            Cu
_diffrn_source_type              'Philips PW3373-10'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    126.094
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    9.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_pd_block_id
2014-05-08T15:55|dalta-TaON|D.Wiedemann|PanXPertPro#11054622
_pd_char_colour                  'dark red'
_pd_instr_geometry               Bragg-Brentano
_pd_meas_2theta_range_inc        0.013002
_pd_meas_2theta_range_max        119.98400
_pd_meas_2theta_range_min        5.09000
_pd_meas_number_of_points        8839
_pd_meas_scan_method             step
_pd_prep_conditions
; ammonolysis of amourphous tantalum oxide, kept at temperature for one hour,
unmonitored cooling to ambient temperature
;
_pd_prep_pressure                101
_pd_prep_temperature             1033
_pd_proc_2theta_range_inc        0.013002
_pd_proc_2theta_range_max        119.8996
_pd_proc_2theta_range_min        5.0056
_pd_proc_info_data_reduction
; As data had been measured using an automatic divergence slit, they have been
converted to a fixed divergence slit using PANalytical X'Pert HighScore Plus
2.2d (PANalytical B. V., Netherlands, 2008).
;
_pd_proc_info_excluded_regions   ' from 0.00 to 10.00: inclined inset'
_pd_proc_ls_background_function
; manual background (visual estimation, refined heights) with linear
interpolation
;
_pd_proc_ls_profile_function
; pseudo-Voigt profile:
U = -0.05(4), V = 0.50(3), W = -0.014(4), \h~0~ = 0.59(3), X = 0.0076(6),
asymmetry correction (whole profile):
A~S~(z) = 1+[P~1~F~a~(z)+P~2~F~b~(z)]/tanh(\q~h~)
with P~1~ = -0.015(6), P~2~ = 0.0190(9)
;
_pd_proc_ls_prof_R_factor        0.015575
_pd_proc_ls_prof_wR_expected     0.011543
_pd_proc_ls_prof_wR_factor       0.020203
_pd_proc_wavelength              1.540560
_pd_spec_mounting                'drifted powder on off-cut Si'
_pd_spec_mount_mode              reflection
_pd_spec_size_axial              10
_pd_spec_size_thick              0.2
_refine_ls_goodness_of_fit_all   1.75
_refine_ls_number_parameters     98
_refine_ls_number_reflns         92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0073
_refine_ls_R_I_factor            0.0141
_cod_data_source_file            ic501726m_si_002.cif
_cod_data_source_block           delta-TaON
_cod_depositor_comments          'Adding full bibliography for 4341306.cif.'
_cod_original_cell_volume        155.367(15)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'N1 O1 Ta1'
_cod_database_code               4341306
_pd_proc_ls_prof_cr_factor       0.059394
_pd_proc_ls_prof_cwr_factor      0.061841
_pd_proc_ls_prof_cwr_expected    0.035333
_pd_proc_ls_prof_chi2            3.0633
_pd_proc_ls_prof_echi2           3.0698