#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100234.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_8100234
loop_
_publ_author_name
'Meier, Steffen F.'
'Schleid, Thomas'
_publ_section_title
;
Crystal structure of dineodymium(III) hexaoxotellurate(VI), Nd₂TeO₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              359
_journal_page_last               360
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         Nd2TeO6
_chemical_formula_sum            'Nd2 O6 Te'
_chemical_formula_weight         512.08
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4163(4)
_cell_length_b                   9.2982(8)
_cell_length_c                   10.2061(9)
_cell_measurement_temperature    293(2)
_cell_volume                     514.00(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.617
_cod_database_code               8100234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.96878(3) 0.782232(18) 0.861215(17) 0.00579(4) Uani 1 4 a d . . .
Nd2 Nd 0.97454(3) 0.895470(18) 0.457959(16) 0.00625(4) Uani 1 4 a d . . .
Te Te 0.45916(4) 0.99549(2) 0.643004(19) 0.00488(4) Uani 1 4 a d . . .
O1 O 0.6669(5) 0.9462(3) 0.7860(3) 0.0090(4) Uani 1 4 a d . . .
O2 O 0.6820(5) 0.6361(3) 0.7436(3) 0.0097(4) Uani 1 4 a d . . .
O3 O 0.5723(5) 0.8507(3) 0.5232(3) 0.0098(4) Uani 1 4 a d . . .
O4 O 0.6944(5) 0.6387(3) 0.3245(3) 0.0096(4) Uani 1 4 a d . . .
O5 O 0.7789(5) 0.8884(3) 0.0661(3) 0.0084(4) Uani 1 4 a d . . .
O6 O 0.7460(5) 0.5856(3) 0.9917(3) 0.0067(3) Uani 1 4 a d . . .
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
Nd1 O1 2.363(3) . ?
Nd1 O4 2.372(3) 3_566 ?
Nd1 O2 2.388(3) . ?
Nd1 O5 2.426(3) 3_566 ?
Nd1 O6 2.453(3) 3_567 ?
Nd1 O5 2.531(3) 1_556 ?
Nd1 O6 2.564(3) . ?
Nd1 Te 3.5331(3) 4_646 ?
Nd1 Te 3.5631(3) 2_675 ?
Nd1 Nd1 3.9647(3) 3_467 ?
Nd1 Nd1 3.9647(3) 3_567 ?
Nd1 Nd2 3.9650(3) 2_675 ?
Nd2 O3 2.316(3) . ?
Nd2 O3 2.357(3) 3_566 ?
Nd2 O2 2.362(3) 3_566 ?
Nd2 O6 2.383(3) 4_756 ?
Nd2 O1 2.416(3) 2_674 ?
Nd2 O4 2.539(3) 3_566 ?
Nd2 O5 2.673(3) 2_675 ?
Nd2 Te 3.3647(3) 1_655 ?
Nd2 Te 3.3896(4) 2_674 ?
Nd2 Te 3.4963(3) . ?
Nd2 Nd2 3.9228(3) 3_566 ?
Nd2 Nd2 3.9228(3) 3_466 ?
Te O1 1.899(3) . ?
Te O2 1.906(3) 4_656 ?
Te O3 1.919(3) . ?
Te O4 1.930(3) 3_466 ?
Te O5 1.948(3) 2_675 ?
Te O6 1.956(3) 4_656 ?
Te Nd2 3.3647(3) 1_455 ?
Te Nd2 3.3897(4) 2_675 ?
Te Nd1 3.5332(3) 4_656 ?
Te Nd1 3.5630(3) 2_674 ?
O1 Nd2 2.416(3) 2_675 ?
O2 Te 1.906(3) 4_646 ?
O2 Nd2 2.362(3) 3_466 ?
O3 Nd2 2.357(3) 3_466 ?
O4 Te 1.930(3) 3_566 ?
O4 Nd1 2.372(3) 3_466 ?
O4 Nd2 2.539(3) 3_466 ?
O5 Te 1.948(3) 2_674 ?
O5 Nd1 2.426(3) 3_466 ?
O5 Nd1 2.531(3) 1_554 ?
O5 Nd2 2.673(3) 2_674 ?
O6 Te 1.956(3) 4_646 ?
O6 Nd2 2.383(3) 4_746 ?
O6 Nd1 2.453(3) 3_467 ?
