The structure described by Sr3BCNCl2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to two equivalent C(1), one N(1), one Cl(2), and two equivalent Cl(1) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent C(1), one Cl(2), and three equivalent Cl(1) atoms. In the third Sr site, Sr(3) is bonded to one C(1), two equivalent N(1), and three equivalent Cl(2) atoms to form distorted edge-sharing SrCN2Cl3 octahedra. B(1) is bonded in a distorted linear geometry to two equivalent Sr(2), one C(1), and one N(1) atom. C(1) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one B(1) atom. N(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(3), and one B(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Sr(1) and three equivalent Sr(2) atoms to form a mixture of corner and edge-sharing ClSr5 trigonal bipyramids. In the second Cl site, Cl(2) is bonded to one Sr(1), one Sr(2), and three equivalent Sr(3) atoms to form a mixture of corner and edge-sharing ClSr5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Sr3BCNCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.090
_cell_length_b   11.783
_cell_length_c   14.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   707.798
_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
  Sr  Sr0  1  0.750  0.691  0.327  1.0
  Sr  Sr1  1  0.250  0.131  0.883  1.0
  Sr  Sr2  1  0.750  0.869  0.117  1.0
  Sr  Sr3  1  0.250  0.369  0.383  1.0
  Sr  Sr4  1  0.750  0.058  0.355  1.0
  Sr  Sr5  1  0.250  0.558  0.145  1.0
  Sr  Sr6  1  0.750  0.442  0.855  1.0
  Sr  Sr7  1  0.250  0.942  0.645  1.0
  Sr  Sr8  1  0.750  0.809  0.827  1.0
  Sr  Sr9  1  0.750  0.631  0.617  1.0
  Sr  Sr10  1  0.250  0.191  0.173  1.0
  Sr  Sr11  1  0.250  0.309  0.673  1.0
  B  B12  1  0.250  0.617  0.745  1.0
  B  B13  1  0.750  0.117  0.755  1.0
  B  B14  1  0.750  0.383  0.255  1.0
  B  B15  1  0.250  0.883  0.245  1.0
  C  C16  1  0.750  0.235  0.781  1.0
  C  C17  1  0.250  0.765  0.219  1.0
  C  C18  1  0.250  0.735  0.719  1.0
  C  C19  1  0.750  0.265  0.281  1.0
  N  N20  1  0.250  0.999  0.252  1.0
  N  N21  1  0.750  0.499  0.248  1.0
  N  N22  1  0.250  0.501  0.752  1.0
  N  N23  1  0.750  0.001  0.748  1.0
  Cl  Cl24  1  0.250  0.891  0.962  1.0
  Cl  Cl25  1  0.250  0.139  0.500  1.0
  Cl  Cl26  1  0.250  0.361  1.000  1.0
  Cl  Cl27  1  0.750  0.109  0.038  1.0
  Cl  Cl28  1  0.750  0.391  0.538  1.0
  Cl  Cl29  1  0.750  0.861  0.500  1.0
  Cl  Cl30  1  0.250  0.609  0.462  1.0
  Cl  Cl31  1  0.750  0.639  0.000  1.0
[/CIF]
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The structure described by Sr3BCNCl2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to two equivalent C(1), one N(1), one Cl(2), and two equivalent Cl(1) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent C(1), one Cl(2), and three equivalent Cl(1) atoms. In the third Sr site, Sr(3) is bonded to one C(1), two equivalent N(1), and three equivalent Cl(2) atoms to form distorted edge-sharing SrCN2Cl3 octahedra. B(1) is bonded in a distorted linear geometry to two equivalent Sr(2), one C(1), and one N(1) atom. C(1) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one B(1) atom. N(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(3), and one B(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Sr(1) and three equivalent Sr(2) atoms to form a mixture of corner and edge-sharing ClSr5 trigonal bipyramids. In the second Cl site, Cl(2) is bonded to one Sr(1), one Sr(2), and three equivalent Sr(3) atoms to form a mixture of corner and edge-sharing ClSr5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Sr3BCNCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.090
_cell_length_b   11.783
_cell_length_c   14.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   707.798
_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
  Sr  Sr0  1  0.750  0.691  0.327  1.0
  Sr  Sr1  1  0.250  0.131  0.883  1.0
  Sr  Sr2  1  0.750  0.869  0.117  1.0
  Sr  Sr3  1  0.250  0.369  0.383  1.0
  Sr  Sr4  1  0.750  0.058  0.355  1.0
  Sr  Sr5  1  0.250  0.558  0.145  1.0
  Sr  Sr6  1  0.750  0.442  0.855  1.0
  Sr  Sr7  1  0.250  0.942  0.645  1.0
  Sr  Sr8  1  0.750  0.809  0.827  1.0
  Sr  Sr9  1  0.750  0.631  0.617  1.0
  Sr  Sr10  1  0.250  0.191  0.173  1.0
  Sr  Sr11  1  0.250  0.309  0.673  1.0
  B  B12  1  0.250  0.617  0.745  1.0
  B  B13  1  0.750  0.117  0.755  1.0
  B  B14  1  0.750  0.383  0.255  1.0
  B  B15  1  0.250  0.883  0.245  1.0
  C  C16  1  0.750  0.235  0.781  1.0
  C  C17  1  0.250  0.765  0.219  1.0
  C  C18  1  0.250  0.735  0.719  1.0
  C  C19  1  0.750  0.265  0.281  1.0
  N  N20  1  0.250  0.999  0.252  1.0
  N  N21  1  0.750  0.499  0.248  1.0
  N  N22  1  0.250  0.501  0.752  1.0
  N  N23  1  0.750  0.001  0.748  1.0
  Cl  Cl24  1  0.250  0.891  0.962  1.0
  Cl  Cl25  1  0.250  0.139  0.500  1.0
  Cl  Cl26  1  0.250  0.361  1.000  1.0
  Cl  Cl27  1  0.750  0.109  0.038  1.0
  Cl  Cl28  1  0.750  0.391  0.538  1.0
  Cl  Cl29  1  0.750  0.861  0.500  1.0
  Cl  Cl30  1  0.250  0.609  0.462  1.0
  Cl  Cl31  1  0.750  0.639  0.000  1.0
[/CIF]
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