The material structure described by Ca7TiN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 tetrahedra that share corners with two equivalent Ti(1)N4 tetrahedra and  an edgeedge with one Ca(1)N4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ti(1) is bonded to four equivalent N(1) atoms to form TiN4 tetrahedra that share corners with four equivalent Ca(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Ti(1) atom to form distorted NCa5Ti octahedra that share corners with six equivalent N(1)Ca5Ti octahedra, corners with four equivalent N(2)Ca6 pentagonal pyramids, edges with two equivalent N(1)Ca5Ti octahedra, edges with two equivalent N(2)Ca6 pentagonal pyramids, and  a faceface with one N(1)Ca5Ti octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the second N site, N(2) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted NCa6 pentagonal pyramids that share corners with eight equivalent N(1)Ca5Ti octahedra, edges with four equivalent N(1)Ca5Ti octahedra, and edges with three equivalent N(2)Ca6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 30-70°. is represented by the CIF card [CIF]
data_Ca7TiN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.331
_cell_length_b   9.178
_cell_length_c   9.178
_cell_angle_alpha   77.717
_cell_angle_beta   69.824
_cell_angle_gamma   69.824
_symmetry_Int_Tables_number   1
_cell_volume   467.197
_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  0.278  0.955  0.045  1.0
  Ca  Ca1  1  0.722  0.045  0.955  1.0
  Ca  Ca2  1  0.222  0.455  0.545  1.0
  Ca  Ca3  1  0.778  0.545  0.455  1.0
  Ca  Ca4  1  0.753  0.152  0.596  1.0
  Ca  Ca5  1  0.498  0.596  0.152  1.0
  Ca  Ca6  1  0.747  0.904  0.348  1.0
  Ca  Ca7  1  0.002  0.348  0.904  1.0
  Ca  Ca8  1  0.247  0.848  0.404  1.0
  Ca  Ca9  1  0.502  0.404  0.848  1.0
  Ca  Ca10  1  0.253  0.096  0.652  1.0
  Ca  Ca11  1  0.998  0.652  0.096  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Ti  Ti14  1  0.750  0.250  0.250  1.0
  Ti  Ti15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.013  0.071  0.281  1.0
  N  N17  1  0.635  0.281  0.071  1.0
  N  N18  1  0.487  0.219  0.429  1.0
  N  N19  1  0.865  0.429  0.219  1.0
  N  N20  1  0.987  0.929  0.719  1.0
  N  N21  1  0.365  0.719  0.929  1.0
  N  N22  1  0.513  0.781  0.571  1.0
  N  N23  1  0.135  0.571  0.781  1.0
  N  N24  1  0.889  0.343  0.657  1.0
  N  N25  1  0.111  0.657  0.343  1.0
  N  N26  1  0.611  0.843  0.157  1.0
  N  N27  1  0.389  0.157  0.843  1.0
[/CIF]
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The material structure described by Ca7TiN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 tetrahedra that share corners with two equivalent Ti(1)N4 tetrahedra and  an edgeedge with one Ca(1)N4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ti(1) is bonded to four equivalent N(1) atoms to form TiN4 tetrahedra that share corners with four equivalent Ca(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Ti(1) atom to form distorted NCa5Ti octahedra that share corners with six equivalent N(1)Ca5Ti octahedra, corners with four equivalent N(2)Ca6 pentagonal pyramids, edges with two equivalent N(1)Ca5Ti octahedra, edges with two equivalent N(2)Ca6 pentagonal pyramids, and  a faceface with one N(1)Ca5Ti octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the second N site, N(2) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted NCa6 pentagonal pyramids that share corners with eight equivalent N(1)Ca5Ti octahedra, edges with four equivalent N(1)Ca5Ti octahedra, and edges with three equivalent N(2)Ca6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 30-70°. is represented by the CIF card [CIF]
data_Ca7TiN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.331
_cell_length_b   9.178
_cell_length_c   9.178
_cell_angle_alpha   77.717
_cell_angle_beta   69.824
_cell_angle_gamma   69.824
_symmetry_Int_Tables_number   1
_cell_volume   467.197
_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  0.278  0.955  0.045  1.0
  Ca  Ca1  1  0.722  0.045  0.955  1.0
  Ca  Ca2  1  0.222  0.455  0.545  1.0
  Ca  Ca3  1  0.778  0.545  0.455  1.0
  Ca  Ca4  1  0.753  0.152  0.596  1.0
  Ca  Ca5  1  0.498  0.596  0.152  1.0
  Ca  Ca6  1  0.747  0.904  0.348  1.0
  Ca  Ca7  1  0.002  0.348  0.904  1.0
  Ca  Ca8  1  0.247  0.848  0.404  1.0
  Ca  Ca9  1  0.502  0.404  0.848  1.0
  Ca  Ca10  1  0.253  0.096  0.652  1.0
  Ca  Ca11  1  0.998  0.652  0.096  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Ti  Ti14  1  0.750  0.250  0.250  1.0
  Ti  Ti15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.013  0.071  0.281  1.0
  N  N17  1  0.635  0.281  0.071  1.0
  N  N18  1  0.487  0.219  0.429  1.0
  N  N19  1  0.865  0.429  0.219  1.0
  N  N20  1  0.987  0.929  0.719  1.0
  N  N21  1  0.365  0.719  0.929  1.0
  N  N22  1  0.513  0.781  0.571  1.0
  N  N23  1  0.135  0.571  0.781  1.0
  N  N24  1  0.889  0.343  0.657  1.0
  N  N25  1  0.111  0.657  0.343  1.0
  N  N26  1  0.611  0.843  0.157  1.0
  N  N27  1  0.389  0.157  0.843  1.0
[/CIF]
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