The material described by CaTcN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent Tc(1)N4 tetrahedra, edges with three equivalent Ca(2)N6 octahedra, and edges with two equivalent Tc(1)N4 tetrahedra. In the second Ca site, Ca(2) is bonded to two equivalent N(3) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with six equivalent Tc(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, and edges with three equivalent Ca(1)N6 pentagonal pyramids. Tc(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form TcN4 tetrahedra that share corners with three equivalent Ca(2)N6 octahedra, corners with two equivalent Ca(1)N6 pentagonal pyramids, corners with two equivalent Tc(1)N4 tetrahedra, and  an edgeedge with one Ca(1)N6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 30-67°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Tc(1) atoms. In the second N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), and one Tc(1) atom to form a mixture of distorted edge and corner-sharing NCa3Tc tetrahedra. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Ca(2), and one Tc(1) atom. is represented by the CIF card [CIF]
data_CaTcN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.399
_cell_length_c   6.239
_cell_angle_alpha   74.766
_cell_angle_beta   74.766
_cell_angle_gamma   84.131
_symmetry_Int_Tables_number   1
_cell_volume   317.786
_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  0.304  0.696  0.250  1.0
  Ca  Ca1  1  0.086  0.914  0.750  1.0
  Ca  Ca2  1  0.914  0.086  0.250  1.0
  Ca  Ca3  1  0.696  0.304  0.750  1.0
  Tc  Tc4  1  0.800  0.622  0.270  1.0
  Tc  Tc5  1  0.622  0.800  0.770  1.0
  Tc  Tc6  1  0.378  0.200  0.230  1.0
  Tc  Tc7  1  0.200  0.378  0.730  1.0
  N  N8  1  0.654  0.648  0.555  1.0
  N  N9  1  0.228  0.008  0.338  1.0
  N  N10  1  0.648  0.654  0.055  1.0
  N  N11  1  0.352  0.346  0.945  1.0
  N  N12  1  0.611  0.122  0.170  1.0
  N  N13  1  0.008  0.228  0.838  1.0
  N  N14  1  0.346  0.352  0.445  1.0
  N  N15  1  0.992  0.772  0.162  1.0
  N  N16  1  0.772  0.992  0.662  1.0
  N  N17  1  0.122  0.611  0.670  1.0
  N  N18  1  0.389  0.878  0.830  1.0
  N  N19  1  0.878  0.389  0.330  1.0
[/CIF]
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The material described by CaTcN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent Tc(1)N4 tetrahedra, edges with three equivalent Ca(2)N6 octahedra, and edges with two equivalent Tc(1)N4 tetrahedra. In the second Ca site, Ca(2) is bonded to two equivalent N(3) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with six equivalent Tc(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, and edges with three equivalent Ca(1)N6 pentagonal pyramids. Tc(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form TcN4 tetrahedra that share corners with three equivalent Ca(2)N6 octahedra, corners with two equivalent Ca(1)N6 pentagonal pyramids, corners with two equivalent Tc(1)N4 tetrahedra, and  an edgeedge with one Ca(1)N6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 30-67°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Tc(1) atoms. In the second N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), and one Tc(1) atom to form a mixture of distorted edge and corner-sharing NCa3Tc tetrahedra. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Ca(2), and one Tc(1) atom. is represented by the CIF card [CIF]
data_CaTcN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.399
_cell_length_c   6.239
_cell_angle_alpha   74.766
_cell_angle_beta   74.766
_cell_angle_gamma   84.131
_symmetry_Int_Tables_number   1
_cell_volume   317.786
_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  0.304  0.696  0.250  1.0
  Ca  Ca1  1  0.086  0.914  0.750  1.0
  Ca  Ca2  1  0.914  0.086  0.250  1.0
  Ca  Ca3  1  0.696  0.304  0.750  1.0
  Tc  Tc4  1  0.800  0.622  0.270  1.0
  Tc  Tc5  1  0.622  0.800  0.770  1.0
  Tc  Tc6  1  0.378  0.200  0.230  1.0
  Tc  Tc7  1  0.200  0.378  0.730  1.0
  N  N8  1  0.654  0.648  0.555  1.0
  N  N9  1  0.228  0.008  0.338  1.0
  N  N10  1  0.648  0.654  0.055  1.0
  N  N11  1  0.352  0.346  0.945  1.0
  N  N12  1  0.611  0.122  0.170  1.0
  N  N13  1  0.008  0.228  0.838  1.0
  N  N14  1  0.346  0.352  0.445  1.0
  N  N15  1  0.992  0.772  0.162  1.0
  N  N16  1  0.772  0.992  0.662  1.0
  N  N17  1  0.122  0.611  0.670  1.0
  N  N18  1  0.389  0.878  0.830  1.0
  N  N19  1  0.878  0.389  0.330  1.0
[/CIF]
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