The material structure described by Li3Ba2TaN4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. Ta(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Ba(1), and one Ta(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), three equivalent Ba(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Ba2Li3TaN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.362
_cell_length_b   6.362
_cell_length_c   11.135
_cell_angle_alpha   64.454
_cell_angle_beta   64.454
_cell_angle_gamma   53.419
_symmetry_Int_Tables_number   1
_cell_volume   316.901
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.065  0.629  0.112  1.0
  Ba  Ba1  1  0.935  0.371  0.888  1.0
  Ba  Ba2  1  0.371  0.935  0.388  1.0
  Ba  Ba3  1  0.629  0.065  0.612  1.0
  Li  Li4  1  0.384  0.616  0.250  1.0
  Li  Li5  1  0.616  0.384  0.750  1.0
  Li  Li6  1  0.530  0.117  0.042  1.0
  Li  Li7  1  0.883  0.470  0.458  1.0
  Li  Li8  1  0.117  0.530  0.542  1.0
  Li  Li9  1  0.470  0.883  0.958  1.0
  Ta  Ta10  1  0.863  0.137  0.250  1.0
  Ta  Ta11  1  0.137  0.863  0.750  1.0
  N  N12  1  0.070  0.207  0.613  1.0
  N  N13  1  0.736  0.417  0.338  1.0
  N  N14  1  0.264  0.583  0.662  1.0
  N  N15  1  0.583  0.264  0.162  1.0
  N  N16  1  0.207  0.070  0.113  1.0
  N  N17  1  0.417  0.736  0.838  1.0
  N  N18  1  0.930  0.793  0.387  1.0
  N  N19  1  0.793  0.930  0.887  1.0
[/CIF]
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The material structure described by Li3Ba2TaN4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. Ta(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Ba(1), and one Ta(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), three equivalent Ba(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Ba2Li3TaN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.362
_cell_length_b   6.362
_cell_length_c   11.135
_cell_angle_alpha   64.454
_cell_angle_beta   64.454
_cell_angle_gamma   53.419
_symmetry_Int_Tables_number   1
_cell_volume   316.901
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.065  0.629  0.112  1.0
  Ba  Ba1  1  0.935  0.371  0.888  1.0
  Ba  Ba2  1  0.371  0.935  0.388  1.0
  Ba  Ba3  1  0.629  0.065  0.612  1.0
  Li  Li4  1  0.384  0.616  0.250  1.0
  Li  Li5  1  0.616  0.384  0.750  1.0
  Li  Li6  1  0.530  0.117  0.042  1.0
  Li  Li7  1  0.883  0.470  0.458  1.0
  Li  Li8  1  0.117  0.530  0.542  1.0
  Li  Li9  1  0.470  0.883  0.958  1.0
  Ta  Ta10  1  0.863  0.137  0.250  1.0
  Ta  Ta11  1  0.137  0.863  0.750  1.0
  N  N12  1  0.070  0.207  0.613  1.0
  N  N13  1  0.736  0.417  0.338  1.0
  N  N14  1  0.264  0.583  0.662  1.0
  N  N15  1  0.583  0.264  0.162  1.0
  N  N16  1  0.207  0.070  0.113  1.0
  N  N17  1  0.417  0.736  0.838  1.0
  N  N18  1  0.930  0.793  0.387  1.0
  N  N19  1  0.793  0.930  0.887  1.0
[/CIF]
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