The material described by Sr2TaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. Ta(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing TaN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and one Ta(1) atom. In the second N site, N(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(1) atoms. In the third N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(1) atoms. In the fourth N site, N(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.398
_cell_length_b   6.398
_cell_length_c   12.619
_cell_angle_alpha   88.925
_cell_angle_beta   88.925
_cell_angle_gamma   123.846
_symmetry_Int_Tables_number   1
_cell_volume   428.660
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.945  0.542  0.141  1.0
  Sr  Sr1  1  0.154  0.385  0.423  1.0
  Sr  Sr2  1  0.385  0.154  0.923  1.0
  Sr  Sr3  1  0.846  0.615  0.577  1.0
  Sr  Sr4  1  0.055  0.458  0.859  1.0
  Sr  Sr5  1  0.542  0.945  0.641  1.0
  Sr  Sr6  1  0.458  0.055  0.359  1.0
  Sr  Sr7  1  0.615  0.846  0.077  1.0
  Ta  Ta8  1  0.768  0.764  0.336  1.0
  Ta  Ta9  1  0.236  0.232  0.164  1.0
  Ta  Ta10  1  0.232  0.236  0.664  1.0
  Ta  Ta11  1  0.764  0.768  0.836  1.0
  N  N12  1  0.498  0.502  0.750  1.0
  N  N13  1  0.502  0.498  0.250  1.0
  N  N14  1  0.083  0.917  0.750  1.0
  N  N15  1  0.917  0.083  0.250  1.0
  N  N16  1  0.007  0.333  0.625  1.0
  N  N17  1  0.667  0.993  0.875  1.0
  N  N18  1  0.993  0.667  0.375  1.0
  N  N19  1  0.333  0.007  0.125  1.0
  N  N20  1  0.804  0.617  0.959  1.0
  N  N21  1  0.617  0.804  0.459  1.0
  N  N22  1  0.196  0.383  0.041  1.0
  N  N23  1  0.383  0.196  0.541  1.0
[/CIF]
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The material described by Sr2TaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. Ta(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing TaN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and one Ta(1) atom. In the second N site, N(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(1) atoms. In the third N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(1) atoms. In the fourth N site, N(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.398
_cell_length_b   6.398
_cell_length_c   12.619
_cell_angle_alpha   88.925
_cell_angle_beta   88.925
_cell_angle_gamma   123.846
_symmetry_Int_Tables_number   1
_cell_volume   428.660
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.945  0.542  0.141  1.0
  Sr  Sr1  1  0.154  0.385  0.423  1.0
  Sr  Sr2  1  0.385  0.154  0.923  1.0
  Sr  Sr3  1  0.846  0.615  0.577  1.0
  Sr  Sr4  1  0.055  0.458  0.859  1.0
  Sr  Sr5  1  0.542  0.945  0.641  1.0
  Sr  Sr6  1  0.458  0.055  0.359  1.0
  Sr  Sr7  1  0.615  0.846  0.077  1.0
  Ta  Ta8  1  0.768  0.764  0.336  1.0
  Ta  Ta9  1  0.236  0.232  0.164  1.0
  Ta  Ta10  1  0.232  0.236  0.664  1.0
  Ta  Ta11  1  0.764  0.768  0.836  1.0
  N  N12  1  0.498  0.502  0.750  1.0
  N  N13  1  0.502  0.498  0.250  1.0
  N  N14  1  0.083  0.917  0.750  1.0
  N  N15  1  0.917  0.083  0.250  1.0
  N  N16  1  0.007  0.333  0.625  1.0
  N  N17  1  0.667  0.993  0.875  1.0
  N  N18  1  0.993  0.667  0.375  1.0
  N  N19  1  0.333  0.007  0.125  1.0
  N  N20  1  0.804  0.617  0.959  1.0
  N  N21  1  0.617  0.804  0.459  1.0
  N  N22  1  0.196  0.383  0.041  1.0
  N  N23  1  0.383  0.196  0.541  1.0
[/CIF]
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