#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300902.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_4300902
_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  'Na Nd2 O6 Os'
_chemical_formula_sum  'Na Nd2 O6 Os'
_chemical_formula_weight  597.67
_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  5.5162(2)
_cell_length_b  5.9189(2)
_cell_length_c  7.9293(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.9870(10)
_cell_angle_gamma  90.00
_cell_volume  258.852(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  294(1)
_exptl_crystal_density_diffrn  7.668
_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
Nd1 Nd 0.48048(5) 0.06998(5) 0.25299(3) 0.00635(8) Uani 1 1 d . . .
Na1 Na 0.0000 0.0000 0.0000 0.0086(6) Uani 1 2 d S . .
Os1 Os 0.5000 0.5000 0.0000 0.00422(7) Uani 1 2 d S . .
O1 O 0.2070(7) 0.3274(7) 0.0514(5) 0.0088(7) Uani 1 1 d . . .
O2 O 0.6181(7) 0.4487(7) 0.2309(5) 0.0070(6) Uani 1 1 d . . .
O3 O 0.3373(7) 0.7805(7) 0.0680(5) 0.0094(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
Nd1 0.00682(12) 0.00526(13) 0.00697(13) 0.00023(9) 0.00044(8) -0.00039(8)
Na1 0.0080(13) 0.0108(15) 0.0069(14) 0.0008(12) -0.0002(10) -0.0018(10)
Os1 0.00426(11) 0.00401(13) 0.00439(12) 0.00010(9) 0.00047(8) -0.00007(7)
O1 0.0099(15) 0.0072(18) 0.0094(17) -0.0014(13) 0.0007(12) -0.0021(12)
O2 0.0086(15) 0.0071(16) 0.0053(15) 0.0014(13) 0.0000(12) -0.0026(12)
O3 0.0123(16) 0.0076(17) 0.0083(17) -0.0015(14) -0.0009(13) 0.0011(13)
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 O2 2.329(4) 2_645 ?
Nd1 O1 2.365(4) 2_545 ?
Nd1 O2 2.374(4) . ?
Nd1 O3 2.382(4) 1_545 ?
Nd1 O3 2.593(4) 2_545 ?
Nd1 O1 2.659(4) . ?
Nd1 O1 2.725(4) 4_666 ?
Nd1 O3 2.891(4) 3_665 ?
Nd1 Na1 3.2122(3) 2 ?
Nd1 Os1 3.2437(3) . ?
Nd1 Na1 3.3223(3) . ?
Nd1 Os1 3.3483(3) 2_545 ?
Na1 O2 2.262(4) 4_565 ?
Na1 O2 2.262(4) 2_545 ?
Na1 O1 2.282(4) . ?
Na1 O1 2.282(4) 3 ?
Na1 O3 2.325(4) 3_565 ?
Na1 O3 2.325(4) 1_545 ?
Na1 Nd1 3.2122(3) 2_545 ?
Na1 Nd1 3.2122(3) 4_565 ?
Na1 Nd1 3.3223(3) 3 ?
Na1 Nd1 3.5506(3) 3_655 ?
Na1 Nd1 3.5506(3) 1_455 ?
Os1 O2 1.957(4) 3_665 ?
Os1 O2 1.957(4) . ?
Os1 O1 1.961(4) 3_665 ?
Os1 O1 1.961(4) . ?
Os1 O3 1.967(4) . ?
Os1 O3 1.967(4) 3_665 ?
Os1 Nd1 3.2437(3) 3_665 ?
Os1 Nd1 3.3483(3) 2 ?
Os1 Nd1 3.3483(3) 4_665 ?
Os1 Nd1 3.4680(3) 2_655 ?
Os1 Nd1 3.4680(3) 4_565 ?
O1 Nd1 2.365(4) 2 ?
O1 Nd1 2.725(4) 4_565 ?
O2 Na1 2.262(4) 2 ?
O2 Nd1 2.329(4) 2_655 ?
O3 Na1 2.325(4) 1_565 ?
O3 Nd1 2.382(4) 1_565 ?
O3 Nd1 2.593(4) 2 ?
O3 Nd1 2.891(4) 3_665 ?