#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101309.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_8101309
loop_
_publ_author_name
'Höhn, Peter'
'Kniep, Rüdiger'
_publ_section_title
;
Crystal structure of the high temperature phase of tribarium 
[tetranitridomolybdate(VI)], HT-Ba₃[MoN₄]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              327
_journal_page_last               328
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Ba3 [Mo N4]'
_chemical_formula_sum            'Ba3 Mo N4'
_chemical_formula_weight         564.00
_chemical_name_common            'Tribarium tetranitridomolybdate(VI)'
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.441(5)
_cell_length_b                   18.441(5)
_cell_length_c                   10.401(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3063.2(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.503
_cod_database_code               8101309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.2500 0.0217(4) Uani 1 3 d S . .
Ba2 Ba 0.3333 0.6667 0.2992(3) 0.0212(4) Uani 1 3 d S . .
Ba3 Ba 0.6667 0.3333 0.3321(3) 0.0234(4) Uani 1 3 d S . .
Ba4 Ba 0.32772(8) 0.01895(8) 0.3444(2) 0.0223(2) Uani 1 1 d . . .
Ba5 Ba 0.33170(9) 0.34941(9) 0.2182(3) 0.0343(3) Uani 1 1 d . . .
Ba6 Ba 0.21973(7) 0.08192(7) 0.0646(2) 0.0170(2) Uani 1 1 d . . .
Ba7 Ba 0.22744(7) 0.15245(8) 0.4086(3) 0.0183(2) Uani 1 1 d . . .
Ba8 Ba 0.18671(7) 0.43756(7) 0.1471(3) 0.0170(2) Uani 1 1 d . . .
Ba9 Ba 0.51879(7) 0.12439(7) 0.1409(2) 0.0189(2) Uani 1 1 d . . .
Ba10 Ba 0.52855(7) 0.42897(7) 0.4830(2) 0.0182(2) Uani 1 1 d . . .
Ba11 Ba 0.26440(7) 0.44939(7) 0.4887(3) 0.0193(2) Uani 1 1 d . . .
Mo1 Mo 0.10537(10) 0.22660(10) 0.2299(3) 0.0146(3) Uani 1 1 d . . .
Mo2 Mo 0.10958(10) 0.54967(10) 0.3184(3) 0.0163(3) Uani 1 1 d . . .
Mo3 Mo 0.44022(10) 0.23603(10) 0.3238(3) 0.0155(3) Uani 1 1 d . . .
N1 N 0.0124(12) 0.1534(11) 0.3254(14) 0.023(4) Uani 1 1 d . . .
N2 N 0.3920(11) 0.2718(11) 0.4451(15) 0.021(3) Uani 1 1 d . . .
N3 N 0.0707(9) 0.2742(10) 0.1026(16) 0.021(4) Uani 1 1 d . . .
N4 N 0.3555(11) 0.5239(12) 0.2185(18) 0.028(4) Uani 1 1 d . . .
N5 N 0.1875(10) 0.5271(11) 0.3968(16) 0.023(4) Uani 1 1 d . . .
N6 N 0.3607(11) 0.1631(11) 0.2041(17) 0.028(4) Uani 1 1 d . . .
N7 N 0.4218(11) 0.4812(10) 0.4481(14) 0.022(4) Uani 1 1 d . . .
N8 N 0.0359(11) 0.4589(11) 0.2120(19) 0.033(4) Uani 1 1 d . . .
N9 N 0.1842(9) 0.3128(10) 0.3393(16) 0.021(4) Uani 1 1 d . . .
N10 N 0.4844(13) 0.1756(13) 0.4003(18) 0.033(4) Uani 1 1 d . . .
N11 N 0.1538(14) 0.1724(15) 0.1520(18) 0.038(5) Uani 1 1 d . . .
N12 N 0.5252(12) 0.3260(12) 0.2358(15) 0.027(4) Uani 1 1 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
Ba1 N1 2.833(18) . ?
Ba1 N1 2.833(18) 3 ?
Ba1 N1 2.833(18) 2 ?
Ba1 N11 3.19(2) 2 ?
Ba1 N11 3.19(2) . ?
Ba1 N11 3.19(2) 3 ?
Ba1 Mo1 3.6278(19) 2 ?
Ba1 Mo1 3.6278(19) . ?
Ba1 Mo1 3.6278(19) 3 ?
Ba1 Ba6 4.0373(18) 3 ?
Ba1 Ba6 4.0373(18) 2 ?
Ba1 Ba6 4.0373(18) . ?
Ba2 N5 2.822(17) 3_565 ?
Ba2 N5 2.822(17) . ?
Ba2 N5 2.822(17) 2_665 ?
Ba2 N4 2.980(18) 3_565 ?
Ba2 N4 2.980(18) 2_665 ?
Ba2 N4 2.980(18) . ?
Ba2 Mo2 3.5803(18) 3_565 ?
Ba2 Mo2 3.5803(18) . ?
Ba2 Mo2 3.5803(18) 2_665 ?
Ba2 Ba8 4.0301(17) 3_565 ?
Ba2 Ba8 4.0302(17) . ?
Ba2 Ba8 4.0301(17) 2_665 ?
Ba3 N12 2.73(2) 2_655 ?
Ba3 N12 2.73(2) 3_665 ?
Ba3 N12 2.73(2) . ?
Ba3 N10 3.24(2) 2_655 ?
Ba3 N10 3.24(2) . ?
Ba3 N10 3.24(2) 3_665 ?
Ba3 Mo3 3.6294(19) 2_655 ?
Ba3 Mo3 3.6294(19) 3_665 ?
Ba3 Mo3 3.6294(19) . ?
Ba3 Ba9 3.9663(18) . ?
Ba3 Ba9 3.9663(18) 2_655 ?
Ba3 Ba9 3.9663(18) 3_665 ?
Ba4 N8 2.790(18) 3 ?
Ba4 N6 2.819(18) . ?
Ba4 N10 2.95(2) . ?
Ba4 N3 3.169(18) 4 ?
Ba4 N1 3.199(19) 3 ?
Ba4 N3 3.244(16) 3 ?
Ba4 Mo3 3.474(2) . ?
Ba4 Mo1 3.528(2) 3 ?
Ba4 Ba9 3.7183(18) . ?
Ba4 Ba6 3.8020(19) 6 ?
Ba4 Ba7 3.805(2) . ?
Ba4 Mo2 3.859(2) 3 ?
Ba5 N9 2.758(15) . ?
Ba5 N4 3.022(19) . ?
Ba5 N7 3.216(17) . ?
Ba5 N2 3.233(16) . ?
Ba5 N2 3.282(16) 4_554 ?
Ba5 N11 3.34(2) . ?
Ba5 Mo2 3.528(2) 2_665 ?
Ba5 Mo1 3.621(2) . ?
Ba5 Mo3 3.711(2) . ?
Ba5 Ba7 3.719(2) . ?
Ba5 Ba10 3.767(2) 4_554 ?
Ba5 Ba8 3.832(2) . ?
Ba6 N11 2.669(19) . ?
Ba6 N6 2.686(17) . ?
Ba6 N3 2.706(15) 3 ?
Ba6 N1 2.785(16) 4_554 ?
Ba6 N9 2.959(16) 4_554 ?
Ba6 N1 3.157(16) 3 ?
Ba6 Mo1 3.452(2) 3 ?
Ba6 Mo1 3.502(2) 4_554 ?
Ba6 Ba7 3.7854(19) . ?
Ba6 Ba4 3.8020(19) 6_554 ?
Ba6 Ba7 3.8343(19) 4_554 ?
Ba6 Ba11 3.9535(18) 4_554 ?
Ba7 N11 2.732(19) 4 ?
Ba7 N2 2.742(18) . ?
Ba7 N1 2.772(18) 3 ?
Ba7 N3 2.896(16) 4 ?
Ba7 N11 3.099(19) . ?
Ba7 N6 3.181(18) . ?
Ba7 Mo1 3.451(2) 4 ?
Ba7 Mo3 3.536(2) . ?
Ba7 Mo1 3.670(2) . ?
Ba8 N3 2.725(16) . ?
Ba8 N10 2.748(19) 4_554 ?
Ba8 N4 2.797(18) . ?
Ba8 N2 2.983(16) 4_554 ?
Ba8 N9 3.031(18) . ?
Ba8 N8 3.073(18) . ?
Ba8 N5 3.074(16) . ?
Ba8 Mo3 3.477(2) 4_554 ?
Ba8 Mo1 3.506(2) . ?
Ba8 Mo2 3.524(2) . ?
Ba8 Ba11 3.7969(19) . ?
Ba9 N12 2.669(19) 2_655 ?
Ba9 N8 2.681(17) 3 ?
Ba9 N5 2.765(16) 4_554 ?
Ba9 N7 2.824(17) 5_654 ?
Ba9 N10 3.029(18) . ?
Ba9 Mo2 3.435(2) 4_554 ?
Ba9 Mo3 3.598(2) . ?
Ba9 Ba11 3.7567(19) 4_554 ?
Ba9 Ba10 3.7736(19) 2_655 ?
Ba9 Ba11 3.9077(18) 5_654 ?
Ba10 N7 2.613(15) . ?
Ba10 N10 2.738(19) 3_665 ?
Ba10 N2 2.757(18) . ?
Ba10 N4 2.779(18) 4 ?
Ba10 N8 2.983(19) 6_665 ?
Ba10 N12 3.178(17) . ?
Ba10 Mo3 3.501(2) . ?
Ba10 Mo2 3.526(2) 6_665 ?
Ba10 Ba5 3.767(2) 4 ?
Ba10 Ba9 3.7736(19) 3_665 ?
Ba10 Mo2 3.784(2) 2_665 ?
Ba10 Ba8 3.9379(18) 6_665 ?
Ba11 N5 2.649(19) . ?
Ba11 N9 2.687(16) . ?
Ba11 N7 2.692(16) . ?
Ba11 N6 2.851(18) 4 ?
Ba11 N12 2.874(16) 4 ?
Ba11 N4 3.210(19) . ?
Ba11 Mo2 3.473(2) 2_665 ?
Ba11 Mo3 3.516(2) 4 ?
Ba11 Ba9 3.7567(19) 4 ?
Ba11 Ba9 3.9077(18) 5_665 ?
Mo1 N11 1.829(18) . ?
Mo1 N1 1.853(17) . ?
Mo1 N3 1.869(18) . ?
Mo1 N9 1.904(16) . ?
Mo1 Ba7 3.451(2) 4_554 ?
Mo1 Ba6 3.452(2) 2 ?
Mo1 Ba6 3.502(2) 4 ?
Mo1 Ba4 3.528(2) 2 ?
Mo2 N4 1.848(18) 3_565 ?
Mo2 N7 1.854(14) 3_565 ?
Mo2 N5 1.870(18) . ?
Mo2 N8 1.897(18) . ?
Mo2 Ba9 3.435(2) 4 ?
Mo2 Ba11 3.473(2) 3_565 ?
Mo2 Ba10 3.526(2) 6_564 ?
Mo2 Ba5 3.528(2) 3_565 ?
Mo2 Ba10 3.784(2) 3_565 ?
Mo2 Ba4 3.859(2) 2 ?
Mo3 N2 1.845(16) . ?
Mo3 N12 1.856(19) . ?
Mo3 N10 1.856(19) . ?
Mo3 N6 1.881(17) . ?
Mo3 Ba8 3.477(2) 4 ?
Mo3 Ba11 3.516(2) 4_554 ?
N1 Ba7 2.772(18) 2 ?
N1 Ba6 2.785(16) 4 ?
N1 Ba6 3.157(16) 2 ?
N1 Ba4 3.199(19) 2 ?
N2 Ba8 2.983(16) 4 ?
N2 Ba5 3.282(16) 4 ?
N3 Ba6 2.706(15) 2 ?
N3 Ba7 2.896(16) 4_554 ?
N3 Ba4 3.169(18) 4_554 ?
N3 Ba4 3.244(16) 2 ?
N4 Mo2 1.848(18) 2_665 ?
N4 Ba10 2.779(18) 4_554 ?
N5 Ba9 2.765(16) 4 ?
N6 Ba11 2.851(18) 4_554 ?
N7 Mo2 1.854(14) 2_665 ?
N7 Ba9 2.824(17) 5_665 ?
N8 Ba9 2.681(17) 2 ?
N8 Ba4 2.790(18) 2 ?
N8 Ba10 2.983(19) 6_564 ?
N9 Ba6 2.959(16) 4 ?
N10 Ba10 2.738(19) 2_655 ?
N10 Ba8 2.748(19) 4 ?
N11 Ba7 2.732(19) 4_554 ?
N12 Ba9 2.669(19) 3_665 ?
N12 Ba11 2.874(16) 4_554 ?
