The material described by Ca2SnN2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. Sn(1) is bonded in a water-like geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Sn(1) atom to form a mixture of edge and corner-sharing NCa5Sn octahedra. The corner-sharing octahedral tilt angles range from 2-57°. In the second N site, N(2) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Sn(1) atom to form a mixture of edge and corner-sharing NCa5Sn octahedra. The corner-sharing octahedral tilt angles range from 2-57°. is represented by the CIF card [CIF]
data_Ca2SnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.195
_cell_length_b   6.195
_cell_length_c   12.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.086
_symmetry_Int_Tables_number   1
_cell_volume   350.886
_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
  Ca  Ca0  1  0.539  0.461  0.862  1.0
  Ca  Ca1  1  0.461  0.539  0.138  1.0
  Ca  Ca2  1  0.961  0.039  0.362  1.0
  Ca  Ca3  1  0.039  0.961  0.638  1.0
  Ca  Ca4  1  0.862  0.138  0.954  1.0
  Ca  Ca5  1  0.138  0.862  0.046  1.0
  Ca  Ca6  1  0.638  0.362  0.454  1.0
  Ca  Ca7  1  0.362  0.638  0.546  1.0
  Sn  Sn8  1  0.743  0.257  0.686  1.0
  Sn  Sn9  1  0.257  0.743  0.314  1.0
  Sn  Sn10  1  0.757  0.243  0.186  1.0
  Sn  Sn11  1  0.243  0.757  0.814  1.0
  N  N12  1  0.562  0.438  0.641  1.0
  N  N13  1  0.438  0.562  0.359  1.0
  N  N14  1  0.938  0.062  0.141  1.0
  N  N15  1  0.062  0.938  0.859  1.0
  N  N16  1  0.849  0.151  0.545  1.0
  N  N17  1  0.151  0.849  0.455  1.0
  N  N18  1  0.651  0.349  0.045  1.0
  N  N19  1  0.349  0.651  0.955  1.0
[/CIF]
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The material described by Ca2SnN2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. Sn(1) is bonded in a water-like geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Sn(1) atom to form a mixture of edge and corner-sharing NCa5Sn octahedra. The corner-sharing octahedral tilt angles range from 2-57°. In the second N site, N(2) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Sn(1) atom to form a mixture of edge and corner-sharing NCa5Sn octahedra. The corner-sharing octahedral tilt angles range from 2-57°. is represented by the CIF card [CIF]
data_Ca2SnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.195
_cell_length_b   6.195
_cell_length_c   12.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.086
_symmetry_Int_Tables_number   1
_cell_volume   350.886
_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
  Ca  Ca0  1  0.539  0.461  0.862  1.0
  Ca  Ca1  1  0.461  0.539  0.138  1.0
  Ca  Ca2  1  0.961  0.039  0.362  1.0
  Ca  Ca3  1  0.039  0.961  0.638  1.0
  Ca  Ca4  1  0.862  0.138  0.954  1.0
  Ca  Ca5  1  0.138  0.862  0.046  1.0
  Ca  Ca6  1  0.638  0.362  0.454  1.0
  Ca  Ca7  1  0.362  0.638  0.546  1.0
  Sn  Sn8  1  0.743  0.257  0.686  1.0
  Sn  Sn9  1  0.257  0.743  0.314  1.0
  Sn  Sn10  1  0.757  0.243  0.186  1.0
  Sn  Sn11  1  0.243  0.757  0.814  1.0
  N  N12  1  0.562  0.438  0.641  1.0
  N  N13  1  0.438  0.562  0.359  1.0
  N  N14  1  0.938  0.062  0.141  1.0
  N  N15  1  0.062  0.938  0.859  1.0
  N  N16  1  0.849  0.151  0.545  1.0
  N  N17  1  0.151  0.849  0.455  1.0
  N  N18  1  0.651  0.349  0.045  1.0
  N  N19  1  0.349  0.651  0.955  1.0
[/CIF]
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