The material described by Ca(C4N3)2 crystallizes in the orthorhombic Pmna space group. Ca(1) is bonded in an octahedral geometry to two equivalent N(2) and four equivalent N(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(2) atoms. In the second C site, C(2) is bonded in a distorted linear geometry to one C(1) and one N(1) atom. In the third C site, C(3) is bonded in a distorted linear geometry to one C(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Ca(1) and one C(2) atom. In the second N site, N(2) is bonded in a linear geometry to one Ca(1) and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(C4N3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   8.069
_cell_length_c   11.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   517.179
_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
  Ca  Ca0  1  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  C  C2  1  0.586  0.000  0.660  1.0
  C  C3  1  0.586  0.500  0.840  1.0
  C  C4  1  0.414  0.000  0.340  1.0
  C  C5  1  0.414  0.500  0.160  1.0
  C  C6  1  0.685  0.149  0.619  1.0
  C  C7  1  0.685  0.351  0.881  1.0
  C  C8  1  0.315  0.149  0.381  1.0
  C  C9  1  0.685  0.649  0.881  1.0
  C  C10  1  0.315  0.851  0.381  1.0
  C  C11  1  0.315  0.649  0.119  1.0
  C  C12  1  0.685  0.851  0.619  1.0
  C  C13  1  0.315  0.351  0.119  1.0
  C  C14  1  0.404  0.000  0.744  1.0
  C  C15  1  0.404  0.500  0.756  1.0
  C  C16  1  0.596  0.000  0.256  1.0
  C  C17  1  0.596  0.500  0.244  1.0
  N  N18  1  0.772  0.270  0.583  1.0
  N  N19  1  0.772  0.230  0.917  1.0
  N  N20  1  0.228  0.270  0.417  1.0
  N  N21  1  0.772  0.770  0.917  1.0
  N  N22  1  0.228  0.730  0.417  1.0
  N  N23  1  0.228  0.770  0.083  1.0
  N  N24  1  0.772  0.730  0.583  1.0
  N  N25  1  0.228  0.230  0.083  1.0
  N  N26  1  0.253  0.000  0.815  1.0
  N  N27  1  0.253  0.500  0.685  1.0
  N  N28  1  0.747  0.000  0.185  1.0
  N  N29  1  0.747  0.500  0.315  1.0
[/CIF]
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The material described by Ca(C4N3)2 crystallizes in the orthorhombic Pmna space group. Ca(1) is bonded in an octahedral geometry to two equivalent N(2) and four equivalent N(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(2) atoms. In the second C site, C(2) is bonded in a distorted linear geometry to one C(1) and one N(1) atom. In the third C site, C(3) is bonded in a distorted linear geometry to one C(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Ca(1) and one C(2) atom. In the second N site, N(2) is bonded in a linear geometry to one Ca(1) and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(C4N3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   8.069
_cell_length_c   11.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   517.179
_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
  Ca  Ca0  1  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  C  C2  1  0.586  0.000  0.660  1.0
  C  C3  1  0.586  0.500  0.840  1.0
  C  C4  1  0.414  0.000  0.340  1.0
  C  C5  1  0.414  0.500  0.160  1.0
  C  C6  1  0.685  0.149  0.619  1.0
  C  C7  1  0.685  0.351  0.881  1.0
  C  C8  1  0.315  0.149  0.381  1.0
  C  C9  1  0.685  0.649  0.881  1.0
  C  C10  1  0.315  0.851  0.381  1.0
  C  C11  1  0.315  0.649  0.119  1.0
  C  C12  1  0.685  0.851  0.619  1.0
  C  C13  1  0.315  0.351  0.119  1.0
  C  C14  1  0.404  0.000  0.744  1.0
  C  C15  1  0.404  0.500  0.756  1.0
  C  C16  1  0.596  0.000  0.256  1.0
  C  C17  1  0.596  0.500  0.244  1.0
  N  N18  1  0.772  0.270  0.583  1.0
  N  N19  1  0.772  0.230  0.917  1.0
  N  N20  1  0.228  0.270  0.417  1.0
  N  N21  1  0.772  0.770  0.917  1.0
  N  N22  1  0.228  0.730  0.417  1.0
  N  N23  1  0.228  0.770  0.083  1.0
  N  N24  1  0.772  0.730  0.583  1.0
  N  N25  1  0.228  0.230  0.083  1.0
  N  N26  1  0.253  0.000  0.815  1.0
  N  N27  1  0.253  0.500  0.685  1.0
  N  N28  1  0.747  0.000  0.185  1.0
  N  N29  1  0.747  0.500  0.315  1.0
[/CIF]
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