The compound described by Ca5(GeN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form distorted CaN5 square pyramids that share corners with three equivalent Ge(1)N4 tetrahedra, corners with six equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(1)N5 square pyramids, edges with two equivalent Ge(1)N4 tetrahedra, and  an edgeedge with one Ca(2)N5 trigonal bipyramid. In the second Ca site, Ca(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with six equivalent Ca(1)N5 square pyramids, corners with two equivalent Ge(1)N4 tetrahedra, corners with two equivalent Ca(2)N5 trigonal bipyramids,  an edgeedge with one Ca(1)N5 square pyramid, edges with two equivalent Ge(1)N4 tetrahedra, and  an edgeedge with one Ca(2)N5 trigonal bipyramid. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Ge(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form GeN4 tetrahedra that share corners with three equivalent Ca(1)N5 square pyramids, corners with two equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(1)N5 square pyramids,  an edgeedge with one Ge(1)N4 tetrahedra, and edges with two equivalent Ca(2)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and one Ge(1) atom to form distorted NCa4Ge trigonal bipyramids that share corners with five equivalent N(1)Ca5Ge octahedra, corners with three equivalent N(2)Ca4Ge trigonal bipyramids, and edges with two equivalent N(1)Ca5Ge octahedra. The corner-sharing octahedral tilt angles range from 11-76°. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ge(1) atoms. In the third N site, N(1) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one Ge(1) atom to form distorted NCa5Ge octahedra that share corners with five equivalent N(2)Ca4Ge trigonal bipyramids,  an edgeedge with one N(1)Ca5Ge octahedra, edges with two equivalent N(2)Ca4Ge trigonal bipyramids, and  a faceface with one N(1)Ca5Ge octahedra. is represented by the CIF file [CIF]
data_Ca5(GeN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   6.024
_cell_length_c   13.109
_cell_angle_alpha   90.000
_cell_angle_beta   97.745
_cell_angle_gamma   120.354
_symmetry_Int_Tables_number   1
_cell_volume   401.111
_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  0.157  0.827  0.007  1.0
  Ca  Ca1  1  0.843  0.671  0.493  1.0
  Ca  Ca2  1  0.843  0.173  0.993  1.0
  Ca  Ca3  1  0.157  0.329  0.507  1.0
  Ca  Ca4  1  0.301  0.060  0.715  1.0
  Ca  Ca5  1  0.699  0.759  0.785  1.0
  Ca  Ca6  1  0.699  0.940  0.285  1.0
  Ca  Ca7  1  0.301  0.241  0.215  1.0
  Ca  Ca8  1  0.000  0.379  0.750  1.0
  Ca  Ca9  1  0.000  0.621  0.250  1.0
  Ge  Ge10  1  0.562  0.909  0.581  1.0
  Ge  Ge11  1  0.438  0.347  0.919  1.0
  Ge  Ge12  1  0.438  0.091  0.419  1.0
  Ge  Ge13  1  0.562  0.653  0.081  1.0
  N  N14  1  0.902  0.995  0.630  1.0
  N  N15  1  0.098  0.093  0.870  1.0
  N  N16  1  0.098  0.005  0.370  1.0
  N  N17  1  0.902  0.907  0.130  1.0
  N  N18  1  0.308  0.682  0.657  1.0
  N  N19  1  0.692  0.374  0.843  1.0
  N  N20  1  0.692  0.318  0.343  1.0
  N  N21  1  0.308  0.626  0.157  1.0
  N  N22  1  0.538  0.225  0.562  1.0
  N  N23  1  0.462  0.686  0.938  1.0
  N  N24  1  0.462  0.775  0.438  1.0
  N  N25  1  0.538  0.314  0.062  1.0
[/CIF]
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The compound described by Ca5(GeN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form distorted CaN5 square pyramids that share corners with three equivalent Ge(1)N4 tetrahedra, corners with six equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(1)N5 square pyramids, edges with two equivalent Ge(1)N4 tetrahedra, and  an edgeedge with one Ca(2)N5 trigonal bipyramid. In the second Ca site, Ca(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with six equivalent Ca(1)N5 square pyramids, corners with two equivalent Ge(1)N4 tetrahedra, corners with two equivalent Ca(2)N5 trigonal bipyramids,  an edgeedge with one Ca(1)N5 square pyramid, edges with two equivalent Ge(1)N4 tetrahedra, and  an edgeedge with one Ca(2)N5 trigonal bipyramid. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Ge(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form GeN4 tetrahedra that share corners with three equivalent Ca(1)N5 square pyramids, corners with two equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(1)N5 square pyramids,  an edgeedge with one Ge(1)N4 tetrahedra, and edges with two equivalent Ca(2)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and one Ge(1) atom to form distorted NCa4Ge trigonal bipyramids that share corners with five equivalent N(1)Ca5Ge octahedra, corners with three equivalent N(2)Ca4Ge trigonal bipyramids, and edges with two equivalent N(1)Ca5Ge octahedra. The corner-sharing octahedral tilt angles range from 11-76°. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ge(1) atoms. In the third N site, N(1) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one Ge(1) atom to form distorted NCa5Ge octahedra that share corners with five equivalent N(2)Ca4Ge trigonal bipyramids,  an edgeedge with one N(1)Ca5Ge octahedra, edges with two equivalent N(2)Ca4Ge trigonal bipyramids, and  a faceface with one N(1)Ca5Ge octahedra. is represented by the CIF file [CIF]
data_Ca5(GeN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   6.024
_cell_length_c   13.109
_cell_angle_alpha   90.000
_cell_angle_beta   97.745
_cell_angle_gamma   120.354
_symmetry_Int_Tables_number   1
_cell_volume   401.111
_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  0.157  0.827  0.007  1.0
  Ca  Ca1  1  0.843  0.671  0.493  1.0
  Ca  Ca2  1  0.843  0.173  0.993  1.0
  Ca  Ca3  1  0.157  0.329  0.507  1.0
  Ca  Ca4  1  0.301  0.060  0.715  1.0
  Ca  Ca5  1  0.699  0.759  0.785  1.0
  Ca  Ca6  1  0.699  0.940  0.285  1.0
  Ca  Ca7  1  0.301  0.241  0.215  1.0
  Ca  Ca8  1  0.000  0.379  0.750  1.0
  Ca  Ca9  1  0.000  0.621  0.250  1.0
  Ge  Ge10  1  0.562  0.909  0.581  1.0
  Ge  Ge11  1  0.438  0.347  0.919  1.0
  Ge  Ge12  1  0.438  0.091  0.419  1.0
  Ge  Ge13  1  0.562  0.653  0.081  1.0
  N  N14  1  0.902  0.995  0.630  1.0
  N  N15  1  0.098  0.093  0.870  1.0
  N  N16  1  0.098  0.005  0.370  1.0
  N  N17  1  0.902  0.907  0.130  1.0
  N  N18  1  0.308  0.682  0.657  1.0
  N  N19  1  0.692  0.374  0.843  1.0
  N  N20  1  0.692  0.318  0.343  1.0
  N  N21  1  0.308  0.626  0.157  1.0
  N  N22  1  0.538  0.225  0.562  1.0
  N  N23  1  0.462  0.686  0.938  1.0
  N  N24  1  0.462  0.775  0.438  1.0
  N  N25  1  0.538  0.314  0.062  1.0
[/CIF]
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