The structure described by BaCa2N2 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent N(1) atoms. Ca(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 3-coordinate geometry to four equivalent Ba(1) and three equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa2N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.544
_cell_length_b   7.876
_cell_length_c   6.870
_cell_angle_alpha   90.000
_cell_angle_beta   58.335
_cell_angle_gamma   52.998
_symmetry_Int_Tables_number   1
_cell_volume   213.105
_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  0.000  0.000  0.250  1.0
  Ba  Ba1  1  0.000  0.000  0.750  1.0
  Ca  Ca2  1  0.743  0.500  0.628  1.0
  Ca  Ca3  1  0.257  0.500  0.372  1.0
  Ca  Ca4  1  0.257  0.243  0.872  1.0
  Ca  Ca5  1  0.743  0.757  0.128  1.0
  N  N6  1  0.666  0.500  0.167  1.0
  N  N7  1  0.334  0.500  0.833  1.0
  N  N8  1  0.334  0.166  0.333  1.0
  N  N9  1  0.666  0.834  0.667  1.0
[/CIF]
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The structure described by BaCa2N2 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent N(1) atoms. Ca(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 3-coordinate geometry to four equivalent Ba(1) and three equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa2N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.544
_cell_length_b   7.876
_cell_length_c   6.870
_cell_angle_alpha   90.000
_cell_angle_beta   58.335
_cell_angle_gamma   52.998
_symmetry_Int_Tables_number   1
_cell_volume   213.105
_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  0.000  0.000  0.250  1.0
  Ba  Ba1  1  0.000  0.000  0.750  1.0
  Ca  Ca2  1  0.743  0.500  0.628  1.0
  Ca  Ca3  1  0.257  0.500  0.372  1.0
  Ca  Ca4  1  0.257  0.243  0.872  1.0
  Ca  Ca5  1  0.743  0.757  0.128  1.0
  N  N6  1  0.666  0.500  0.167  1.0
  N  N7  1  0.334  0.500  0.833  1.0
  N  N8  1  0.334  0.166  0.333  1.0
  N  N9  1  0.666  0.834  0.667  1.0
[/CIF]
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