#------------------------------------------------------------------------------
#$Date: 2016-04-18 00:35:31 +0300 (Mon, 18 Apr 2016) $
#$Revision: 182187 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/09/4030908.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_4030908
loop_
_publ_author_name
'Tougait, O.'
'Potel, M.'
'Levet, J. C.'
'Noel, H.'
_publ_section_title
;
 Crystal structure and magnetic properties of the diuranium tritelluride
 U₂Te₃
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   1
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              67
_journal_page_last               76
_journal_paper_doi               10.1016/S0992-4361(98)80015-5
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'Te3 U2'
_chemical_formula_weight         858.858
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.175(2)
_cell_length_b                   4.370(1)
_cell_length_c                   11.828(2)
_cell_volume                     629.3(2)
_diffrn_ambient_temperature      291
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    62.51
_exptl_crystal_density_diffrn    9.097
_exptl_crystal_F_000             1360
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1100
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.035
_cod_data_source_file            EJSSIC-1998-35-67-76.cif
_cod_data_source_block           U2Te3
_cod_database_code               4030908
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U Uani 0.01670(10) 0.25000 0.31270(10) 1.000 0.0068(1) . . . .
U2 U Uani 0.19720(10) 0.25000 0.00120(10) 1.000 0.0073(1) . . . .
Te1 Te Uani 0.11950(10) 0.25000 0.55810(10) 1.000 0.0070(2) . . . .
Te2 Te Uani 0.27490(10) 0.25000 0.29840(10) 1.000 0.0083(2) . . . .
Te3 Te Uani 0.45520(10) 0.25000 0.62370(10) 1.000 0.0075(2) . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Te Te -0.5308 1.6751 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 ' 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Te1 U1 Te2 69.75(4) . . . yes
Te1 U1 Te3 127.57(3) . . 2_554 yes
Te1 U1 Te3 127.57(3) . . 2_564 yes
Te1 U1 Te2 137.38(5) . . 3_455 yes
Te1 U1 Te1 76.24(4) . . 4_546 yes
Te1 U1 Te1 76.24(4) . . 4_556 yes
Te2 U1 Te3 81.56(4) . . 2_554 yes
Te2 U1 Te3 81.56(4) . . 2_564 yes
Te2 U1 Te2 152.87(5) . . 3_455 yes
Te1 U1 Te2 123.61(3) 4_546 . . yes
Te1 U1 Te2 123.61(3) 4_556 . . yes
Te3 U1 Te3 88.03(4) 2_554 . 2_564 yes
Te2 U1 Te3 79.02(4) 3_455 . 2_554 yes
Te1 U1 Te3 85.41(3) 4_546 . 2_554 yes
Te1 U1 Te3 152.49(5) 4_556 . 2_554 yes
Te2 U1 Te3 79.02(4) 3_455 . 2_564 yes
Te1 U1 Te3 152.49(5) 4_546 . 2_564 yes
Te1 U1 Te3 85.41(3) 4_556 . 2_564 yes
Te1 U1 Te2 73.51(4) 4_546 . 3_455 yes
Te1 U1 Te2 73.51(4) 4_556 . 3_455 yes
Te1 U1 Te1 88.19(4) 4_546 . 4_556 yes
Te1 U2 Te2 67.92(3) 2_554 . 2_554 yes
Te1 U2 Te3 80.98(3) 2_554 . 2_554 yes
Te1 U2 Te1 86.30(4) 2_554 . 2_564 yes
Te1 U2 Te2 122.70(5) 2_554 . 2_564 yes
Te1 U2 Te3 140.69(5) 2_554 . 2_564 yes
Te1 U2 Te3 135.96(2) 2_554 . 3_455 yes
Te2 U2 Te3 86.34(3) 2_554 . 2_554 yes
Te1 U2 Te2 122.70(5) 2_564 . 2_554 yes
Te2 U2 Te2 84.10(3) 2_554 . 2_564 yes
Te2 U2 Te3 147.94(5) 2_554 . 2_564 yes
Te2 U2 Te3 76.32(3) 2_554 . 3_455 yes
Te1 U2 Te3 140.69(5) 2_564 . 2_554 yes
Te2 U2 Te3 147.94(5) 2_564 . 2_554 yes
Te3 U2 Te3 85.73(4) 2_554 . 2_564 yes
Te3 U2 Te3 71.69(3) 2_554 . 3_455 yes
Te1 U2 Te2 67.92(3) 2_564 . 2_564 yes
Te1 U2 Te3 80.98(3) 2_564 . 2_564 yes
Te1 U2 Te3 135.96(2) 2_564 . 3_455 yes
Te2 U2 Te3 86.34(3) 2_564 . 2_564 yes
Te2 U2 Te3 76.32(3) 2_564 . 3_455 yes
Te3 U2 Te3 71.69(3) 2_564 . 3_455 yes
U1 Te1 U2 94.77(4) . . 2_555 yes
U1 Te1 U2 94.77(4) . . 2_565 yes
U1 Te1 U1 103.76(4) . . 4_546 yes
U1 Te1 U1 103.76(4) . . 4_556 yes
U2 Te1 U2 86.30(4) 2_555 . 2_565 yes
U1 Te1 U2 89.74(2) 4_546 . 2_555 yes
U1 Te1 U2 161.32(5) 4_556 . 2_555 yes
U1 Te1 U2 161.32(5) 4_546 . 2_565 yes
U1 Te1 U2 89.74(2) 4_556 . 2_565 yes
U1 Te1 U1 88.19(4) 4_546 . 4_556 yes
U1 Te2 U2 93.70(4) . . 2_555 yes
U1 Te2 U2 93.70(4) . . 2_565 yes
U1 Te2 U1 159.03(5) . . 3_555 yes
U2 Te2 U2 84.10(3) 2_555 . 2_565 yes
U1 Te2 U2 101.81(4) 3_555 . 2_555 yes
U1 Te2 U2 101.81(4) 3_555 . 2_565 yes
U1 Te3 U2 84.89(3) 2_555 . 2_555 yes
U1 Te3 U1 88.03(4) 2_555 . 2_565 yes
U1 Te3 U2 148.90(5) 2_555 . 2_565 yes
U1 Te3 U2 102.79(4) 2_555 . 3_555 yes
U1 Te3 U2 148.90(5) 2_565 . 2_555 yes
U2 Te3 U2 85.73(4) 2_555 . 2_565 yes
U2 Te3 U2 108.31(4) 2_555 . 3_555 yes
U1 Te3 U2 84.89(3) 2_565 . 2_565 yes
U1 Te3 U2 102.79(4) 2_565 . 3_555 yes
U2 Te3 U2 108.31(4) 2_565 . 3_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Te1 3.1609(18) . . yes
U1 Te2 3.1481(19) . . yes
U1 Te3 3.1446(14) . 2_554 yes
U1 Te3 3.1446(14) . 2_564 yes
U1 Te2 3.2239(19) . 3_455 yes
U1 Te1 3.1400(14) . 4_546 yes
U1 Te1 3.1400(14) . 4_556 yes
U2 Te1 3.1949(15) . 2_554 yes
U2 Te2 3.2624(14) . 2_554 yes
U2 Te3 3.2119(14) . 2_554 yes
U2 Te1 3.1949(15) . 2_564 yes
U2 Te2 3.2624(14) . 2_564 yes
U2 Te3 3.2119(14) . 2_564 yes
U2 Te3 3.2960(19) . 3_455 yes
