The compound described by CeSi3N5 crystallizes in the orthorhombic P2_12_12_1 space group. Ce(1) is bonded in a 9-coordinate geometry to one N(4), two equivalent N(1), two equivalent N(2), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(2), one N(3), one N(4), and one N(5) atom to form corner-sharing SiN4 tetrahedra. In the second Si site, Si(2) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form corner-sharing SiN4 tetrahedra. In the third Si site, Si(3) is bonded to one N(1), one N(3), and two equivalent N(4) atoms to form corner-sharing SiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to two equivalent Ce(1), one Si(2), and one Si(3) atom. In the second N site, N(2) is bonded to two equivalent Ce(1), one Si(1), and one Si(2) atom to form distorted corner-sharing NCe2Si2 tetrahedra. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to two equivalent Ce(1), one Si(1), one Si(2), and one Si(3) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1), one Si(1), and two equivalent Si(3) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to two equivalent Ce(1), one Si(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeSi3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.794
_cell_length_b   7.834
_cell_length_c   11.251
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   422.526
_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
  Ce  Ce0  1  0.001  0.441  0.830  1.0
  Ce  Ce1  1  0.499  0.559  0.330  1.0
  Ce  Ce2  1  0.999  0.941  0.670  1.0
  Ce  Ce3  1  0.501  0.059  0.170  1.0
  Si  Si4  1  0.978  0.533  0.541  1.0
  Si  Si5  1  0.513  0.162  0.839  1.0
  Si  Si6  1  0.517  0.293  0.583  1.0
  Si  Si7  1  0.483  0.793  0.917  1.0
  Si  Si8  1  0.987  0.838  0.339  1.0
  Si  Si9  1  0.017  0.207  0.417  1.0
  Si  Si10  1  0.022  0.033  0.959  1.0
  Si  Si11  1  0.478  0.967  0.459  1.0
  Si  Si12  1  0.487  0.662  0.661  1.0
  Si  Si13  1  0.983  0.707  0.083  1.0
  Si  Si14  1  0.013  0.338  0.161  1.0
  Si  Si15  1  0.522  0.467  0.041  1.0
  N  N16  1  0.164  0.294  0.295  1.0
  N  N17  1  0.170  0.110  0.832  1.0
  N  N18  1  0.817  0.018  0.407  1.0
  N  N19  1  0.317  0.482  0.593  1.0
  N  N20  1  0.330  0.890  0.332  1.0
  N  N21  1  0.298  0.150  0.510  1.0
  N  N22  1  0.830  0.610  0.668  1.0
  N  N23  1  0.955  0.658  0.421  1.0
  N  N24  1  0.670  0.390  0.168  1.0
  N  N25  1  0.455  0.842  0.579  1.0
  N  N26  1  0.702  0.650  0.990  1.0
  N  N27  1  0.202  0.850  0.010  1.0
  N  N28  1  0.183  0.518  0.093  1.0
  N  N29  1  0.664  0.206  0.705  1.0
  N  N30  1  0.836  0.794  0.205  1.0
  N  N31  1  0.798  0.350  0.490  1.0
  N  N32  1  0.045  0.158  0.079  1.0
  N  N33  1  0.545  0.342  0.921  1.0
  N  N34  1  0.683  0.982  0.907  1.0
  N  N35  1  0.336  0.706  0.795  1.0
[/CIF]
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The compound described by CeSi3N5 crystallizes in the orthorhombic P2_12_12_1 space group. Ce(1) is bonded in a 9-coordinate geometry to one N(4), two equivalent N(1), two equivalent N(2), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(2), one N(3), one N(4), and one N(5) atom to form corner-sharing SiN4 tetrahedra. In the second Si site, Si(2) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form corner-sharing SiN4 tetrahedra. In the third Si site, Si(3) is bonded to one N(1), one N(3), and two equivalent N(4) atoms to form corner-sharing SiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to two equivalent Ce(1), one Si(2), and one Si(3) atom. In the second N site, N(2) is bonded to two equivalent Ce(1), one Si(1), and one Si(2) atom to form distorted corner-sharing NCe2Si2 tetrahedra. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to two equivalent Ce(1), one Si(1), one Si(2), and one Si(3) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1), one Si(1), and two equivalent Si(3) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to two equivalent Ce(1), one Si(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeSi3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.794
_cell_length_b   7.834
_cell_length_c   11.251
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   422.526
_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
  Ce  Ce0  1  0.001  0.441  0.830  1.0
  Ce  Ce1  1  0.499  0.559  0.330  1.0
  Ce  Ce2  1  0.999  0.941  0.670  1.0
  Ce  Ce3  1  0.501  0.059  0.170  1.0
  Si  Si4  1  0.978  0.533  0.541  1.0
  Si  Si5  1  0.513  0.162  0.839  1.0
  Si  Si6  1  0.517  0.293  0.583  1.0
  Si  Si7  1  0.483  0.793  0.917  1.0
  Si  Si8  1  0.987  0.838  0.339  1.0
  Si  Si9  1  0.017  0.207  0.417  1.0
  Si  Si10  1  0.022  0.033  0.959  1.0
  Si  Si11  1  0.478  0.967  0.459  1.0
  Si  Si12  1  0.487  0.662  0.661  1.0
  Si  Si13  1  0.983  0.707  0.083  1.0
  Si  Si14  1  0.013  0.338  0.161  1.0
  Si  Si15  1  0.522  0.467  0.041  1.0
  N  N16  1  0.164  0.294  0.295  1.0
  N  N17  1  0.170  0.110  0.832  1.0
  N  N18  1  0.817  0.018  0.407  1.0
  N  N19  1  0.317  0.482  0.593  1.0
  N  N20  1  0.330  0.890  0.332  1.0
  N  N21  1  0.298  0.150  0.510  1.0
  N  N22  1  0.830  0.610  0.668  1.0
  N  N23  1  0.955  0.658  0.421  1.0
  N  N24  1  0.670  0.390  0.168  1.0
  N  N25  1  0.455  0.842  0.579  1.0
  N  N26  1  0.702  0.650  0.990  1.0
  N  N27  1  0.202  0.850  0.010  1.0
  N  N28  1  0.183  0.518  0.093  1.0
  N  N29  1  0.664  0.206  0.705  1.0
  N  N30  1  0.836  0.794  0.205  1.0
  N  N31  1  0.798  0.350  0.490  1.0
  N  N32  1  0.045  0.158  0.079  1.0
  N  N33  1  0.545  0.342  0.921  1.0
  N  N34  1  0.683  0.982  0.907  1.0
  N  N35  1  0.336  0.706  0.795  1.0
[/CIF]
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