The compound described by Ca3UN4 crystallizes in the orthorhombic Fmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with four equivalent Ca(1)N6 octahedra, edges with four equivalent Ca(2)N6 octahedra, and edges with four equivalent U(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 3-22°. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form CaN6 octahedra that share corners with two equivalent U(1)N6 octahedra, corners with four equivalent Ca(2)N6 octahedra, edges with four equivalent U(1)N6 octahedra, and edges with eight equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. U(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form UN6 octahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with four equivalent U(1)N6 octahedra, edges with four equivalent Ca(2)N6 octahedra, and edges with eight equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent U(1) atoms to form a mixture of corner and edge-sharing NCa4U2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one U(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3UN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.079
_cell_length_b   6.079
_cell_length_c   4.895
_cell_angle_alpha   66.261
_cell_angle_beta   66.260
_cell_angle_gamma   47.479
_symmetry_Int_Tables_number   1
_cell_volume   119.726
_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  0.748  0.752  0.752  1.0
  Ca  Ca1  1  0.248  0.252  0.252  1.0
  Ca  Ca2  1  0.499  0.501  0.501  1.0
  U  U3  1  0.001  0.999  0.999  1.0
  N  N4  1  0.999  0.001  0.516  1.0
  N  N5  1  0.200  0.204  0.800  1.0
  N  N6  1  0.484  0.516  0.001  1.0
  N  N7  1  0.796  0.800  0.204  1.0
[/CIF]
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The compound described by Ca3UN4 crystallizes in the orthorhombic Fmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with four equivalent Ca(1)N6 octahedra, edges with four equivalent Ca(2)N6 octahedra, and edges with four equivalent U(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 3-22°. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form CaN6 octahedra that share corners with two equivalent U(1)N6 octahedra, corners with four equivalent Ca(2)N6 octahedra, edges with four equivalent U(1)N6 octahedra, and edges with eight equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. U(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form UN6 octahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with four equivalent U(1)N6 octahedra, edges with four equivalent Ca(2)N6 octahedra, and edges with eight equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent U(1) atoms to form a mixture of corner and edge-sharing NCa4U2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one U(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3UN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.079
_cell_length_b   6.079
_cell_length_c   4.895
_cell_angle_alpha   66.261
_cell_angle_beta   66.260
_cell_angle_gamma   47.479
_symmetry_Int_Tables_number   1
_cell_volume   119.726
_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  0.748  0.752  0.752  1.0
  Ca  Ca1  1  0.248  0.252  0.252  1.0
  Ca  Ca2  1  0.499  0.501  0.501  1.0
  U  U3  1  0.001  0.999  0.999  1.0
  N  N4  1  0.999  0.001  0.516  1.0
  N  N5  1  0.200  0.204  0.800  1.0
  N  N6  1  0.484  0.516  0.001  1.0
  N  N7  1  0.796  0.800  0.204  1.0
[/CIF]
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