The crystal structure described by Ca3RhN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), and three equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), and three equivalent N(3) atoms. Rh(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), one Ca(3), three equivalent Ca(1), and one Rh(1) atom to form a mixture of distorted corner and edge-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 7-54°. In the second N site, N(2) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Rh(1) atom to form a mixture of distorted corner and edge-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 8-55°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), three equivalent Ca(3), and one Rh(1) atom to form a mixture of distorted corner and edge-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 7-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3RhN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.293
_cell_length_b   7.297
_cell_length_c   4.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.779
_symmetry_Int_Tables_number   1
_cell_volume   228.893
_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  0.904  0.635  0.250  1.0
  Ca  Ca1  1  0.736  0.096  0.250  1.0
  Ca  Ca2  1  0.362  0.267  0.250  1.0
  Ca  Ca3  1  0.096  0.365  0.750  1.0
  Ca  Ca4  1  0.264  0.904  0.750  1.0
  Ca  Ca5  1  0.638  0.733  0.750  1.0
  Rh  Rh6  1  0.666  0.332  0.750  1.0
  Rh  Rh7  1  0.334  0.668  0.250  1.0
  N  N8  1  0.900  0.611  0.750  1.0
  N  N9  1  0.715  0.100  0.750  1.0
  N  N10  1  0.385  0.286  0.750  1.0
  N  N11  1  0.100  0.389  0.250  1.0
  N  N12  1  0.285  0.900  0.250  1.0
  N  N13  1  0.615  0.714  0.250  1.0
[/CIF]
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The crystal structure described by Ca3RhN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), and three equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), and three equivalent N(3) atoms. Rh(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), one Ca(3), three equivalent Ca(1), and one Rh(1) atom to form a mixture of distorted corner and edge-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 7-54°. In the second N site, N(2) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Rh(1) atom to form a mixture of distorted corner and edge-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 8-55°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), three equivalent Ca(3), and one Rh(1) atom to form a mixture of distorted corner and edge-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 7-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3RhN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.293
_cell_length_b   7.297
_cell_length_c   4.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.779
_symmetry_Int_Tables_number   1
_cell_volume   228.893
_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  0.904  0.635  0.250  1.0
  Ca  Ca1  1  0.736  0.096  0.250  1.0
  Ca  Ca2  1  0.362  0.267  0.250  1.0
  Ca  Ca3  1  0.096  0.365  0.750  1.0
  Ca  Ca4  1  0.264  0.904  0.750  1.0
  Ca  Ca5  1  0.638  0.733  0.750  1.0
  Rh  Rh6  1  0.666  0.332  0.750  1.0
  Rh  Rh7  1  0.334  0.668  0.250  1.0
  N  N8  1  0.900  0.611  0.750  1.0
  N  N9  1  0.715  0.100  0.750  1.0
  N  N10  1  0.385  0.286  0.750  1.0
  N  N11  1  0.100  0.389  0.250  1.0
  N  N12  1  0.285  0.900  0.250  1.0
  N  N13  1  0.615  0.714  0.250  1.0
[/CIF]
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