The material structure described by CeBN2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one N(3), two equivalent N(1), two equivalent N(2), two equivalent N(4), and two equivalent N(5) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one N(2), one N(5), two equivalent N(3), two equivalent N(4), and two equivalent N(6) atoms. In the third Ce site, Ce(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one N(1), one N(4), and one N(6) atom. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Ce(3), two equivalent Ce(1), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one B(1), and one B(2) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one Ce(1), one Ce(3), two equivalent Ce(2), and one B(1) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ce(3), two equivalent Ce(1), two equivalent Ce(2), and one B(3) atom. In the fifth N site, N(5) is bonded in a 1-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), and one B(2) atom. In the sixth N site, N(6) is bonded in a distorted bent 120 degrees geometry to one Ce(3), two equivalent Ce(2), one B(1), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeBN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.419
_cell_length_b   6.796
_cell_length_c   7.703
_cell_angle_alpha   106.555
_cell_angle_beta   90.188
_cell_angle_gamma   115.644
_symmetry_Int_Tables_number   1
_cell_volume   287.243
_cell_formula_units_Z   6
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  0.537  0.779  0.066  1.0
  Ce  Ce1  1  0.463  0.221  0.934  1.0
  Ce  Ce2  1  0.465  0.218  0.424  1.0
  Ce  Ce3  1  0.535  0.782  0.576  1.0
  Ce  Ce4  1  0.953  0.648  0.294  1.0
  Ce  Ce5  1  0.047  0.352  0.706  1.0
  B  B6  1  0.899  0.205  0.332  1.0
  B  B7  1  0.099  0.784  0.988  1.0
  B  B8  1  0.901  0.216  0.012  1.0
  B  B9  1  0.101  0.795  0.668  1.0
  B  B10  1  0.278  0.429  0.231  1.0
  B  B11  1  0.722  0.571  0.769  1.0
  N  N12  1  0.154  0.368  0.045  1.0
  N  N13  1  0.846  0.632  0.955  1.0
  N  N14  1  0.231  0.799  0.830  1.0
  N  N15  1  0.763  0.054  0.431  1.0
  N  N16  1  0.237  0.946  0.569  1.0
  N  N17  1  0.769  0.201  0.170  1.0
  N  N18  1  0.468  0.482  0.747  1.0
  N  N19  1  0.532  0.518  0.253  1.0
  N  N20  1  0.764  0.083  0.834  1.0
  N  N21  1  0.236  0.917  0.166  1.0
  N  N22  1  0.151  0.370  0.384  1.0
  N  N23  1  0.849  0.630  0.616  1.0
[/CIF]
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The material structure described by CeBN2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one N(3), two equivalent N(1), two equivalent N(2), two equivalent N(4), and two equivalent N(5) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one N(2), one N(5), two equivalent N(3), two equivalent N(4), and two equivalent N(6) atoms. In the third Ce site, Ce(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one N(1), one N(4), and one N(6) atom. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Ce(3), two equivalent Ce(1), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one B(1), and one B(2) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one Ce(1), one Ce(3), two equivalent Ce(2), and one B(1) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ce(3), two equivalent Ce(1), two equivalent Ce(2), and one B(3) atom. In the fifth N site, N(5) is bonded in a 1-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), and one B(2) atom. In the sixth N site, N(6) is bonded in a distorted bent 120 degrees geometry to one Ce(3), two equivalent Ce(2), one B(1), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeBN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.419
_cell_length_b   6.796
_cell_length_c   7.703
_cell_angle_alpha   106.555
_cell_angle_beta   90.188
_cell_angle_gamma   115.644
_symmetry_Int_Tables_number   1
_cell_volume   287.243
_cell_formula_units_Z   6
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  0.537  0.779  0.066  1.0
  Ce  Ce1  1  0.463  0.221  0.934  1.0
  Ce  Ce2  1  0.465  0.218  0.424  1.0
  Ce  Ce3  1  0.535  0.782  0.576  1.0
  Ce  Ce4  1  0.953  0.648  0.294  1.0
  Ce  Ce5  1  0.047  0.352  0.706  1.0
  B  B6  1  0.899  0.205  0.332  1.0
  B  B7  1  0.099  0.784  0.988  1.0
  B  B8  1  0.901  0.216  0.012  1.0
  B  B9  1  0.101  0.795  0.668  1.0
  B  B10  1  0.278  0.429  0.231  1.0
  B  B11  1  0.722  0.571  0.769  1.0
  N  N12  1  0.154  0.368  0.045  1.0
  N  N13  1  0.846  0.632  0.955  1.0
  N  N14  1  0.231  0.799  0.830  1.0
  N  N15  1  0.763  0.054  0.431  1.0
  N  N16  1  0.237  0.946  0.569  1.0
  N  N17  1  0.769  0.201  0.170  1.0
  N  N18  1  0.468  0.482  0.747  1.0
  N  N19  1  0.532  0.518  0.253  1.0
  N  N20  1  0.764  0.083  0.834  1.0
  N  N21  1  0.236  0.917  0.166  1.0
  N  N22  1  0.151  0.370  0.384  1.0
  N  N23  1  0.849  0.630  0.616  1.0
[/CIF]
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