The material structure described by Ca3AsN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to four equivalent As(1) and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to three equivalent As(1) and two equivalent N(1) atoms. As(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1) and six equivalent Ca(2) atoms. N(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 15-18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.724
_cell_length_b   6.716
_cell_length_c   9.527
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   430.210
_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  0.508  0.955  0.750  1.0
  Ca  Ca1  1  0.008  0.545  0.750  1.0
  Ca  Ca2  1  0.992  0.455  0.250  1.0
  Ca  Ca3  1  0.492  0.045  0.250  1.0
  Ca  Ca4  1  0.717  0.283  0.977  1.0
  Ca  Ca5  1  0.217  0.217  0.523  1.0
  Ca  Ca6  1  0.783  0.783  0.023  1.0
  Ca  Ca7  1  0.283  0.717  0.477  1.0
  Ca  Ca8  1  0.283  0.717  0.023  1.0
  Ca  Ca9  1  0.783  0.783  0.477  1.0
  Ca  Ca10  1  0.217  0.217  0.977  1.0
  Ca  Ca11  1  0.717  0.283  0.523  1.0
  As  As12  1  0.020  0.997  0.250  1.0
  As  As13  1  0.520  0.503  0.250  1.0
  As  As14  1  0.480  0.497  0.750  1.0
  As  As15  1  0.980  0.003  0.750  1.0
  N  N16  1  0.000  0.500  0.500  1.0
  N  N17  1  0.500  0.000  0.000  1.0
  N  N18  1  0.500  0.000  0.500  1.0
  N  N19  1  0.000  0.500  0.000  1.0
[/CIF]
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The material structure described by Ca3AsN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to four equivalent As(1) and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to three equivalent As(1) and two equivalent N(1) atoms. As(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1) and six equivalent Ca(2) atoms. N(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 15-18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.724
_cell_length_b   6.716
_cell_length_c   9.527
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   430.210
_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  0.508  0.955  0.750  1.0
  Ca  Ca1  1  0.008  0.545  0.750  1.0
  Ca  Ca2  1  0.992  0.455  0.250  1.0
  Ca  Ca3  1  0.492  0.045  0.250  1.0
  Ca  Ca4  1  0.717  0.283  0.977  1.0
  Ca  Ca5  1  0.217  0.217  0.523  1.0
  Ca  Ca6  1  0.783  0.783  0.023  1.0
  Ca  Ca7  1  0.283  0.717  0.477  1.0
  Ca  Ca8  1  0.283  0.717  0.023  1.0
  Ca  Ca9  1  0.783  0.783  0.477  1.0
  Ca  Ca10  1  0.217  0.217  0.977  1.0
  Ca  Ca11  1  0.717  0.283  0.523  1.0
  As  As12  1  0.020  0.997  0.250  1.0
  As  As13  1  0.520  0.503  0.250  1.0
  As  As14  1  0.480  0.497  0.750  1.0
  As  As15  1  0.980  0.003  0.750  1.0
  N  N16  1  0.000  0.500  0.500  1.0
  N  N17  1  0.500  0.000  0.000  1.0
  N  N18  1  0.500  0.000  0.500  1.0
  N  N19  1  0.000  0.500  0.000  1.0
[/CIF]
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