#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:04:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179466 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/63/4336390.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4336390
loop_
_publ_author_name
'Sergey V. Ovsyannikov'
'Yury G. Zainulin'
'Nadezda I. Kadyrova'
'Alexander P. Tyutyunnik'
'Anna S. Semenova'
'Deepa Kasinathan'
'Alexander A. Tsirlin'
'Nobuyoshi Miyajima'
'Alexander E. Karkin'
_publ_section_title
;
 New Antiferromagnetic Perovskite CaCo3V4O12 Prepared at High-Pressure and
 High-Temperature Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11703
_journal_page_last               11710
_journal_paper_doi               10.1021/ic400649h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Ca V O3'
_chemical_formula_sum            'Ca O3 V'
_chemical_formula_weight         139.02
_chemical_name_common            'Calcium Vanadium Oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.3196(12)
_cell_length_b                   7.5488(13)
_cell_length_c                   5.3439(11)
_cell_measurement_temperature    298(2)
_cell_volume                     214.59(8)
_computing_data_collection
'STOE Powder Software Package (STOE, Germany)'
_computing_data_reduction
'STOE Powder Software Package (STOE, Germany)'
_computing_structure_refinement  GSAS
_computing_structure_solution
'GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'position sensitive detector'
_diffrn_detector_type            'linear mini-PSD (STOE)'
_diffrn_measurement_device_type  'transmission diffractometer Stadi-P (STOE)'
_diffrn_radiation_monochromator  'Primary, curved Ge 111'
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K~a~1'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PHILIPS PW 2283/20'
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.0
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.37587         0.0000    
Correction is refined.
;
_exptl_crystal_density_diffrn    4.303
_exptl_crystal_density_method    'not measured'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_dist_mono/spec         130
_pd_instr_dist_spec/detc         220
_pd_instr_dist_src/mono          260
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        119.98
_pd_meas_2theta_range_min        5.0
_pd_meas_scan_method             step
_pd_phase_name                   'from C:/PCW/CaVO3.cel'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.95344
_pd_proc_2theta_range_min        4.97344
_pd_proc_info_datetime           2012-11-13T13:46:17
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    11461.7     2:   -4626.50     3:    275.882     4:   -428.368    
      5:    162.518     6:    10.0946     7:   -25.7715     8:   -93.7900    
      9:   -30.3801    10:    66.5115    11:    58.2656    12:   -60.9280    
     13:   -25.0238    14:    18.2514    15:   -15.8577    16:    5.50891    
     17:    46.0594    18:   -52.4061    19:   -10.3352    20:    35.9039    
     21:   -23.3954    22:    21.6848    23:   -10.3351    24:   0.838042    
     25:    4.18058    26:   -10.1154    27:    24.9738    28:   -18.2057    
     29:    4.57692    30:    10.4142    31:   -14.8700    32:    6.30504    
     33:   -4.78482    34:  -3.022620E-0235:    7.57029    36:   -13.0292    
;
_pd_proc_ls_prof_R_factor        0.0077
_pd_proc_ls_prof_wR_expected     0.0093
_pd_proc_ls_prof_wR_factor       0.0098
_pd_spec_mounting                'powder on Mylar film'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              7
_pd_spec_size_equat              0.1
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04105
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         5.192
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             267
_cod_data_source_file            ic400649h_si_002_2.cif
_cod_data_source_block           CACO3V4O12_phase_2
_cod_database_code               4336390
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca 0.003 0.25 0.981 1.0 Uiso 0.025 4
V V 0.0 0.0 0.5 1.0 Uiso 0.025 4
O O1 0.554 0.25 0.033 1.0 Uiso 0.025 4
O O2 0.208 -0.016 0.209 1.0 Uiso 0.025 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
Ca 4.0
V 4.0
O 12.0
loop_
_pd_block_diffractogram_id
2012-11-13T13:46|CACO3V4O12_H_01|Tyutyunnik|STADI-P
