#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300900.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_4300900
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Magnetic Properties of Osmium Double Perovskites,
Ln2NaOsO6 (Ln = La, Pr, Nd)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
'Gemmill, William R.'
'Smith, Mark D.'
'Prozorov, Ruslan'
'zur Loye, Hans-Conrad'
_chemical_formula_moiety  'La2 Na O6 Os'
_chemical_formula_sum  'La2 Na O6 Os'
_chemical_formula_weight  587.01
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  5.6054(3)
_cell_length_b  5.9445(3)
_cell_length_c  8.0285(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.587(2)
_cell_angle_gamma  90.00
_cell_volume  267.51(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  294(1)
_exptl_crystal_density_diffrn  7.288
_diffrn_ambient_temperature  293(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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.48392(5) 0.06436(6) 0.25187(3) 0.00639(10) Uani 1 1 d . . .
Na1 Na 0.0000 0.0000 0.0000 0.0081(6) Uani 1 2 d S . .
Os1 Os 0.5000 0.5000 0.0000 0.00405(10) Uani 1 2 d S . .
O1 O 0.2126(7) 0.3237(7) 0.0479(4) 0.0074(7) Uani 1 1 d . . .
O2 O 0.6050(7) 0.4587(7) 0.2306(5) 0.0085(7) Uani 1 1 d . . .
O3 O 0.3309(7) 0.7788(7) 0.0598(5) 0.0090(7) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La1 0.00740(15) 0.00568(18) 0.00610(15) 0.00036(9) 0.00003(10) -0.00052(10)
Na1 0.0103(16) 0.0075(17) 0.0064(14) 0.0011(11) -0.0022(12) 0.0006(10)
Os1 0.00452(14) 0.00409(17) 0.00353(13) -0.00009(8) 0.00019(9) -0.00007(8)
O1 0.0107(17) 0.0061(18) 0.0054(14) -0.0002(13) 0.0020(12) -0.0021(13)
O2 0.0120(19) 0.010(2) 0.0039(16) 0.0021(13) -0.0018(14) -0.0027(14)
O3 0.0109(17) 0.0079(19) 0.0080(16) -0.0038(14) -0.0013(13) 0.0027(14)
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
La1 O2 2.391(4) 2_645 ?
La1 O1 2.425(4) 2_545 ?
La1 O3 2.443(4) 1_545 ?
La1 O2 2.447(4) . ?
La1 O3 2.661(4) 2_545 ?
La1 O1 2.705(4) . ?
La1 O1 2.770(4) 4_666 ?
La1 O3 2.874(4) 3_665 ?
La1 Na1 3.2679(3) 2 ?
La1 Os1 3.2874(3) . ?
La1 Na1 3.3883(3) . ?
La1 Os1 3.4035(3) 2_545 ?
Na1 O2 2.260(4) 4_565 ?
Na1 O2 2.260(4) 2_545 ?
Na1 O1 2.294(4) . ?
Na1 O1 2.294(4) 3 ?
Na1 O3 2.320(4) 3_565 ?
Na1 O3 2.320(4) 1_545 ?
Na1 La1 3.2679(3) 2_545 ?
Na1 La1 3.2679(3) 4_565 ?
Na1 La1 3.3883(3) 3 ?
Na1 La1 3.5670(3) 3_655 ?
Na1 La1 3.5670(3) 1_455 ?
Os1 O2 1.953(4) . ?
Os1 O2 1.953(4) 3_665 ?
Os1 O1 1.963(4) 3_665 ?
Os1 O1 1.963(4) . ?
Os1 O3 1.971(4) 3_665 ?
Os1 O3 1.971(4) . ?
Os1 La1 3.2874(3) 3_665 ?
Os1 La1 3.4035(3) 2 ?
Os1 La1 3.4035(3) 4_665 ?
Os1 La1 3.5165(3) 4_565 ?
Os1 La1 3.5165(3) 2_655 ?
O1 La1 2.425(4) 2 ?
O1 La1 2.770(4) 4_565 ?
O2 Na1 2.260(4) 2 ?
O2 La1 2.391(4) 2_655 ?
O3 Na1 2.320(4) 1_565 ?
O3 La1 2.443(4) 1_565 ?
O3 La1 2.661(4) 2 ?
O3 La1 2.874(4) 3_665 ?