#------------------------------------------------------------------------------
#$Date: 2017-01-11 13:25:38 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/61/4326104.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_4326104
loop_
_publ_author_name
'Theeranun Siritanon'
'Jun Li'
'Judith K. Stalick'
'Robin T. Macaluso'
'Arthur W. Sleight'
'M. A. Subramanian'
_publ_contact_author_address
;
      Gilbert 153, Department of Chemistry
      Oregon State University 
      Corvallis, OR 97331
      USA
;
_publ_contact_author_email       Mas.Subramanian@oregonstate.edu
_publ_contact_author_fax         541-737-2062
_publ_contact_author_name        'Subramanian, M.A.'
_publ_contact_author_phone       541-737-8235
_publ_section_title
;
 CsTe2O6-x: Novel Mixed-Valence Tellurium Oxides with Framework-Deficient
 Pyrochlore-Related Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8494
_journal_page_last               8501
_journal_paper_doi               10.1021/ic2010375
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Cs O6 Te2'
_chemical_formula_sum            'Cs O6 Te2'
_chemical_formula_weight         484.10
_chemical_name_systematic        'Cesium Tellurium Oxide'
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   7.2787(1)
_cell_length_b                   7.2787(1)
_cell_length_c                   18.2996(3)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      83.875
_cell_measurement_theta_min      1.5
_cell_volume                     839.61(2)
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '32 He-3 detectors at 5 degree intervals'
_diffrn_measurement_method
'scan from 0 to 167 degree 2Theta w/ step size 0.05'
_diffrn_radiation_monochromator  Cu(311)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5401(1)
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2987
_diffrn_reflns_theta_full        83.875
_diffrn_reflns_theta_max         83.875
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        60
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  10
_diffrn_standards_number         2987
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.759
_exptl_crystal_description       powder
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_pd_phase_name                   'CsTe2O6 NIST Powder Neutron'
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.205
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         1007
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0194P)²+12.3806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                1007
_reflns_number_total             1007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2010375_si_002_3.cif
_cod_data_source_block           rhomb_CsTe2O6_PowderNeutron_publ
_cod_original_cell_volume        839.61(1)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4326104
_cod_depositor_comments
;
 Moving _atom_type_scat_length_neutron, _atom_type_scat_source
 data item into the _atom_type. Removing the atom type prefix
 from the _atom_type_scat_length_neutron values.

 Antanas Vaitkus,
 2017-01-11
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
Cs Cs1 0.0 0.0 0.1220(3) 1.0 Uani 0.02025 6
Te Te1 0.0 0.0 0.5 1.0 Uani 0.00433 3
Te Te2 0.5 0.0 0.0 1.0 Uani 0.00373 9
O O1 0.2038(2) 0.7962(2) 0.9825(1) 1.00(1) Uani 0.01135 18
O O2 0.1380(1) 0.8620(1) 0.4346(1) 1.0 Uani 0.01112 18
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Cs 6.0 0.5420 International_Tables_Vol_C
Te 12.0 0.5680 International_Tables_Vol_C
O 36.0 0.5805 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs1 O1 88.03(13) -1_566 -2_446 n
O1 Cs1 O1 88.03(13) -1_566 -3_656 n
O1 Cs1 O2 177.37(16) -1_566 -101_444 n
O1 Cs1 O2 93.863(34) -1_566 -102_334 n
O1 Cs1 O2 93.861(34) -1_566 -103_434 n
O1 Cs1 O1 88.03(13) -2_446 -3_656 n
O1 Cs1 O2 93.861(34) -2_446 -101_444 n
O1 Cs1 O2 177.37(16) -2_446 -102_334 n
O1 Cs1 O2 93.863(34) -2_446 -103_434 n
O1 Cs1 O2 93.863(34) -3_656 -101_444 n
O1 Cs1 O2 93.861(34) -3_656 -102_334 n
O1 Cs1 O2 177.37(16) -3_656 -103_434 n
O2 Cs1 O2 84.19(12) -101_444 -102_334 n
O2 Cs1 O2 84.19(12) -101_444 -103_434 n
O2 Cs1 O2 84.19(12) -102_334 -103_434 n
O2 Te1 O2 91.06(7) 1_545 2_665 n
O2 Te1 O2 91.06(7) 1_545 3_455 n
O2 Te1 O2 179.9515 1_545 -1_566 n
O2 Te1 O2 88.94(7) 1_545 -2_446 n
O2 Te1 O2 88.94(7) 1_545 -3_656 n
O2 Te1 O2 91.06(7) 2_665 3_455 n
O2 Te1 O2 88.94(7) 2_665 -1_566 n
O2 Te1 O2 179.9406 2_665 -2_446 n
O2 Te1 O2 88.94(7) 2_665 -3_656 n
O2 Te1 O2 88.94(7) 3_455 -1_566 n
O2 Te1 O2 88.94(7) 3_455 -2_446 n
O2 Te1 O2 179.944 3_455 -3_656 n
O2 Te1 O2 91.06(7) -1_566 -2_446 n
O2 Te1 O2 91.06(7) -1_566 -3_656 n
O2 Te1 O2 91.06(7) -2_446 -3_656 n
O1 Te2 O1 93.75(12) 1_544 3_554 n
O1 Te2 O1 180.0 1_544 -1_666 n
O1 Te2 O1 86.25(12) 1_544 -3_656 n
O1 Te2 O2 92.04(7) 1_544 102_654 n
O1 Te2 O2 87.96(7) 1_544 -202_334 n
O1 Te2 O1 86.25(12) 3_554 -1_666 n
O1 Te2 O1 180.0 3_554 -3_656 n
O1 Te2 O2 92.04(7) 3_554 102_654 n
O1 Te2 O2 87.96(7) 3_554 -202_334 n
O1 Te2 O1 93.75(12) -1_666 -3_656 n
O1 Te2 O2 87.96(7) -1_666 102_654 n
O1 Te2 O2 92.04(7) -1_666 -202_334 n
O1 Te2 O2 87.96(7) -3_656 102_654 n
O1 Te2 O2 92.04(7) -3_656 -202_334 n
O2 Te2 O2 179.972 102_654 -202_334 n
Cs1 O1 Te2 109.87(6) -1_566 1_566 n
Cs1 O1 Te2 109.87(6) -1_566 2_556 n
Te2 O1 Te2 139.88(12) 1_566 2_556 n
Cs1 O2 Te1 106.21(11) -101_444 1_565 n
Cs1 O2 Te2 118.25(10) -101_444 203_565 n
Te1 O2 Te2 135.54(10) 1_565 203_565 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O1 3.622(4) 1_544 n
Cs1 O1 3.622(4) 2_664 n
Cs1 O1 3.622(4) 3_454 n
Cs1 O1 3.203(4) -1_566 n
Cs1 O1 3.203(4) -2_446 n
Cs1 O1 3.203(4) -3_656 n
Cs1 O1 3.905(5) 201_444 n
Cs1 O1 3.905(5) 202_554 n
Cs1 O1 3.905(5) 203_454 n
Cs1 O2 3.6768(5) 101_434 n
Cs1 O2 3.6768(5) 101_544 n
Cs1 O2 3.6768(5) 102_554 n
Cs1 O2 3.6768(5) 102_654 n
Cs1 O2 3.6768(5) 103_444 n
Cs1 O2 3.6768(5) 103_454 n
Cs1 O2 3.181(4) -101_444 n
Cs1 O2 3.181(4) -102_334 n
Cs1 O2 3.181(4) -103_434 n
Te1 O2 2.1115(18) 1_545 n
Te1 O2 2.1115(18) 2_665 n
Te1 O2 2.1115(18) 3_455 n
Te1 O2 2.1115(18) -1_566 n
Te1 O2 2.1115(18) -2_446 n
Te1 O2 2.1115(18) -3_656 n
Te2 O1 1.9371(7) 1_544 n
Te2 O1 1.9373(7) 3_554 n
Te2 O1 1.9371(7) -1_666 n
Te2 O1 1.9373(7) -3_656 n
Te2 O2 1.8885(18) 102_654 n
Te2 O2 1.8885(18) -202_334 n
O1 Cs1 3.622(4) 1_566 n
O1 Cs1 3.203(4) -1_566 n
O1 Cs1 3.905(5) 101_555 n
O1 Te2 1.9371(7) 1_566 n
O1 Te2 1.9373(7) 2_556 n
O2 Cs1 3.181(4) -101_444 n
O2 Cs1 3.6768(5) 201_455 n
O2 Cs1 3.6768(5) 201_565 n
O2 Te1 2.1115(18) 1_565 n
O2 Te2 1.8885(18) 203_565 n
