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#$Date: 2021-11-25 01:08:07 +0200 (Thu, 25 Nov 2021) $
#$Revision: 270864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100649.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_8100649
loop_
_publ_author_name
'Ijjaali, Ismail'
'Mitchell, Kwasi'
'Ibers, James A.'
_publ_section_title
;
 Crystal structure of diterbium orthosilicate selenide, Tb₂(SiO₄)Se
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              157
_journal_page_last               158
_journal_paper_doi               10.1524/ncrs.2002.217.2.157
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'Tb2 (SiO4)Se'
_chemical_formula_sum            'O4 Se Si Tb2'
_chemical_formula_weight         488.89
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0387(4)
_cell_length_b                   6.9855(5)
_cell_length_c                   10.8131(7)
_cell_measurement_temperature    153(2)
_cell_volume                     456.13(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    7.119
_cod_original_formula_sum        'O4 Se1 Si1 Tb2'
_cod_database_code               8100649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.13113(7) 0.03044(7) 0.2500 0.0052(2) Uani 1 4 d S . .
Tb2 Tb 0.60749(8) 0.2500 0.0000 0.0058(2) Uani 1 4 d S . .
Se Se 0.42303(15) 0.37777(14) 0.2500 0.0066(3) Uani 1 4 d S . .
Si Si 0.1127(4) 0.2500 0.0000 0.0043(6) Uani 1 4 d S . .
O1 O 0.0542(8) 0.7611(6) 0.1207(5) 0.0061(9) Uani 1 8 d . . .
O2 O 0.2735(8) 0.0707(7) 0.0310(4) 0.0064(9) Uani 1 8 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
Tb1 O1 2.390(5) 1_545 ?
Tb1 O1 2.390(5) 6_546 ?
Tb1 O1 2.409(5) 3_545 ?
Tb1 O1 2.409(5) 8 ?
Tb1 O2 2.535(5) 6_556 ?
Tb1 O2 2.535(5) . ?
Tb1 Se 2.8958(11) 3_645 ?
Tb1 Se 2.9990(11) . ?
Tb1 Si 3.1101(3) 6_556 ?
Tb1 Si 3.1101(3) . ?
Tb1 Tb2 3.6928(4) 5_655 ?
Tb1 Tb2 3.6928(4) 2_655 ?
Tb2 O2 2.377(5) 8_665 ?
Tb2 O2 2.377(5) 5_655 ?
Tb2 O2 2.397(5) . ?
Tb2 O2 2.397(5) 4 ?
Tb2 O1 2.425(5) 8_655 ?
Tb2 O1 2.425(5) 5_665 ?
Tb2 Si 2.988(3) . ?
Tb2 Si 3.051(3) 1_655 ?
Tb2 Se 3.0570(5) 7_565 ?
Tb2 Se 3.0570(5) . ?
Tb2 Tb1 3.6928(4) 3_655 ?
Tb2 Tb1 3.6928(4) 5_655 ?
Se Tb1 2.8958(11) 3_655 ?
Se Tb2 3.0570(5) 6_556 ?
Si O2 1.620(5) 4 ?
Si O2 1.620(5) . ?
Si O1 1.651(5) 5_565 ?
Si O1 1.651(5) 8 ?
Si Tb2 3.051(3) 1_455 ?
Si Tb1 3.1101(3) 7_565 ?
O1 Si 1.651(5) 5_565 ?
O1 Tb1 2.390(5) 1_565 ?
O1 Tb1 2.409(5) 3 ?
O1 Tb2 2.425(5) 5_665 ?
O2 Tb2 2.377(5) 5_655 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2021-11-25T01:00:00+02:00
'Updated bibliographic information.'
