The material described by Ca7Tl3N2 crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to two equivalent Tl(1), two equivalent Tl(2), and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a single-bond geometry to six equivalent Tl(2) and one N(1) atom. In the third Ca site, Ca(3) is bonded in a linear geometry to four equivalent Tl(1) and two equivalent N(1) atoms. In the fourth Ca site, Ca(4) is bonded in a linear geometry to two equivalent Tl(1), two equivalent Tl(2), and two equivalent N(1) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Ca(1), four equivalent Ca(3), and four equivalent Ca(4) atoms to form TlCa12 cuboctahedra that share corners with four equivalent Tl(1)Ca12 cuboctahedra, corners with eight equivalent Tl(2)Ca10Tl2 cuboctahedra, faces with two equivalent Tl(2)Ca10Tl2 cuboctahedra, faces with four equivalent Tl(1)Ca12 cuboctahedra, and faces with eight equivalent N(1)Ca6 octahedra. In the second Tl site, Tl(2) is bonded to two equivalent Ca(1), two equivalent Ca(4), six equivalent Ca(2), and two equivalent Tl(2) atoms to form distorted TlCa10Tl2 cuboctahedra that share corners with four equivalent Tl(2)Ca10Tl2 cuboctahedra, corners with four equivalent Tl(1)Ca12 cuboctahedra, corners with two equivalent N(1)Ca6 octahedra, edges with four equivalent Tl(2)Ca10Tl2 cuboctahedra,  a faceface with one Tl(1)Ca12 cuboctahedra, faces with six equivalent Tl(2)Ca10Tl2 cuboctahedra, and faces with four equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 45°. N(1) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Ca(4) atoms to form NCa6 octahedra that share corners with two equivalent Tl(2)Ca10Tl2 cuboctahedra, corners with five equivalent N(1)Ca6 octahedra, faces with four equivalent Tl(2)Ca10Tl2 cuboctahedra, and faces with four equivalent Tl(1)Ca12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_Ca7Tl3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.848
_cell_length_b   4.931
_cell_length_c   12.604
_cell_angle_alpha   101.281
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.475
_cell_formula_units_Z   1
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  0.400  0.800  1.0
  Ca  Ca1  1  0.000  0.803  0.607  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.600  0.200  1.0
  Ca  Ca4  1  0.500  0.098  0.197  1.0
  Ca  Ca5  1  0.500  0.902  0.803  1.0
  Ca  Ca6  1  0.000  0.197  0.393  1.0
  Tl  Tl7  1  0.500  0.500  0.000  1.0
  Tl  Tl8  1  0.500  0.707  0.413  1.0
  Tl  Tl9  1  0.500  0.293  0.587  1.0
  N  N10  1  0.000  0.898  0.795  1.0
  N  N11  1  0.000  0.102  0.205  1.0
[/CIF]
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The material described by Ca7Tl3N2 crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to two equivalent Tl(1), two equivalent Tl(2), and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a single-bond geometry to six equivalent Tl(2) and one N(1) atom. In the third Ca site, Ca(3) is bonded in a linear geometry to four equivalent Tl(1) and two equivalent N(1) atoms. In the fourth Ca site, Ca(4) is bonded in a linear geometry to two equivalent Tl(1), two equivalent Tl(2), and two equivalent N(1) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Ca(1), four equivalent Ca(3), and four equivalent Ca(4) atoms to form TlCa12 cuboctahedra that share corners with four equivalent Tl(1)Ca12 cuboctahedra, corners with eight equivalent Tl(2)Ca10Tl2 cuboctahedra, faces with two equivalent Tl(2)Ca10Tl2 cuboctahedra, faces with four equivalent Tl(1)Ca12 cuboctahedra, and faces with eight equivalent N(1)Ca6 octahedra. In the second Tl site, Tl(2) is bonded to two equivalent Ca(1), two equivalent Ca(4), six equivalent Ca(2), and two equivalent Tl(2) atoms to form distorted TlCa10Tl2 cuboctahedra that share corners with four equivalent Tl(2)Ca10Tl2 cuboctahedra, corners with four equivalent Tl(1)Ca12 cuboctahedra, corners with two equivalent N(1)Ca6 octahedra, edges with four equivalent Tl(2)Ca10Tl2 cuboctahedra,  a faceface with one Tl(1)Ca12 cuboctahedra, faces with six equivalent Tl(2)Ca10Tl2 cuboctahedra, and faces with four equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 45°. N(1) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Ca(4) atoms to form NCa6 octahedra that share corners with two equivalent Tl(2)Ca10Tl2 cuboctahedra, corners with five equivalent N(1)Ca6 octahedra, faces with four equivalent Tl(2)Ca10Tl2 cuboctahedra, and faces with four equivalent Tl(1)Ca12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_Ca7Tl3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.848
_cell_length_b   4.931
_cell_length_c   12.604
_cell_angle_alpha   101.281
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.475
_cell_formula_units_Z   1
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  0.400  0.800  1.0
  Ca  Ca1  1  0.000  0.803  0.607  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.600  0.200  1.0
  Ca  Ca4  1  0.500  0.098  0.197  1.0
  Ca  Ca5  1  0.500  0.902  0.803  1.0
  Ca  Ca6  1  0.000  0.197  0.393  1.0
  Tl  Tl7  1  0.500  0.500  0.000  1.0
  Tl  Tl8  1  0.500  0.707  0.413  1.0
  Tl  Tl9  1  0.500  0.293  0.587  1.0
  N  N10  1  0.000  0.898  0.795  1.0
  N  N11  1  0.000  0.102  0.205  1.0
[/CIF]
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