The material described by SrCa3(NBr)2 crystallizes in the monoclinic Pm space group. Sr(1) is bonded to one N(2), two equivalent N(1), one Br(2), and two equivalent Br(1) atoms to form distorted SrBr3N3 octahedra that share corners with six equivalent Ca(2)Br3N3 octahedra, edges with two equivalent Sr(1)Br3N3 octahedra, edges with two equivalent Ca(2)Br3N3 octahedra, and edges with four equivalent Ca(3)Br3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), one Br(1), and two equivalent Br(2) atoms. In the second Ca site, Ca(2) is bonded to one N(2), two equivalent N(1), one Br(2), and two equivalent Br(1) atoms to form distorted CaBr3N3 octahedra that share corners with six equivalent Sr(1)Br3N3 octahedra, edges with two equivalent Sr(1)Br3N3 octahedra, edges with two equivalent Ca(2)Br3N3 octahedra, and edges with four equivalent Ca(3)Br3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third Ca site, Ca(3) is bonded to one N(1), two equivalent N(2), one Br(1), and two equivalent Br(2) atoms to form distorted CaBr3N3 octahedra that share edges with two equivalent Ca(3)Br3N3 octahedra, edges with four equivalent Sr(1)Br3N3 octahedra, and edges with four equivalent Ca(2)Br3N3 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sr(1), one Ca(1), one Ca(3), and two equivalent Ca(2) atoms to form NSr2Ca4 octahedra that share edges with two equivalent N(1)Sr2Ca4 octahedra and edges with four equivalent N(2)SrCa5 octahedra. In the second N site, N(2) is bonded to one Sr(1), one Ca(2), two equivalent Ca(1), and two equivalent Ca(3) atoms to form NSrCa5 octahedra that share edges with two equivalent N(2)SrCa5 octahedra and edges with four equivalent N(1)Sr2Ca4 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), one Ca(1), one Ca(3), and two equivalent Ca(2) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to one Sr(1), one Ca(2), two equivalent Ca(1), and two equivalent Ca(3) atoms. is represented by the CIF card [CIF]
data_SrCa3(BrN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.778
_cell_length_b   6.546
_cell_length_c   7.405
_cell_angle_alpha   72.850
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.993
_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
  Sr  Sr0  1  0.500  0.272  0.687  1.0
  Ca  Ca1  1  0.000  0.776  0.665  1.0
  Ca  Ca2  1  0.500  0.726  0.322  1.0
  Ca  Ca3  1  0.000  0.225  0.323  1.0
  Br  Br4  1  0.000  0.991  0.011  1.0
  Br  Br5  1  0.500  0.504  0.005  1.0
  N  N6  1  0.000  0.509  0.492  1.0
  N  N7  1  0.500  0.996  0.495  1.0
[/CIF]
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The material described by SrCa3(NBr)2 crystallizes in the monoclinic Pm space group. Sr(1) is bonded to one N(2), two equivalent N(1), one Br(2), and two equivalent Br(1) atoms to form distorted SrBr3N3 octahedra that share corners with six equivalent Ca(2)Br3N3 octahedra, edges with two equivalent Sr(1)Br3N3 octahedra, edges with two equivalent Ca(2)Br3N3 octahedra, and edges with four equivalent Ca(3)Br3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), one Br(1), and two equivalent Br(2) atoms. In the second Ca site, Ca(2) is bonded to one N(2), two equivalent N(1), one Br(2), and two equivalent Br(1) atoms to form distorted CaBr3N3 octahedra that share corners with six equivalent Sr(1)Br3N3 octahedra, edges with two equivalent Sr(1)Br3N3 octahedra, edges with two equivalent Ca(2)Br3N3 octahedra, and edges with four equivalent Ca(3)Br3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third Ca site, Ca(3) is bonded to one N(1), two equivalent N(2), one Br(1), and two equivalent Br(2) atoms to form distorted CaBr3N3 octahedra that share edges with two equivalent Ca(3)Br3N3 octahedra, edges with four equivalent Sr(1)Br3N3 octahedra, and edges with four equivalent Ca(2)Br3N3 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sr(1), one Ca(1), one Ca(3), and two equivalent Ca(2) atoms to form NSr2Ca4 octahedra that share edges with two equivalent N(1)Sr2Ca4 octahedra and edges with four equivalent N(2)SrCa5 octahedra. In the second N site, N(2) is bonded to one Sr(1), one Ca(2), two equivalent Ca(1), and two equivalent Ca(3) atoms to form NSrCa5 octahedra that share edges with two equivalent N(2)SrCa5 octahedra and edges with four equivalent N(1)Sr2Ca4 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), one Ca(1), one Ca(3), and two equivalent Ca(2) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to one Sr(1), one Ca(2), two equivalent Ca(1), and two equivalent Ca(3) atoms. is represented by the CIF card [CIF]
data_SrCa3(BrN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.778
_cell_length_b   6.546
_cell_length_c   7.405
_cell_angle_alpha   72.850
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.993
_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
  Sr  Sr0  1  0.500  0.272  0.687  1.0
  Ca  Ca1  1  0.000  0.776  0.665  1.0
  Ca  Ca2  1  0.500  0.726  0.322  1.0
  Ca  Ca3  1  0.000  0.225  0.323  1.0
  Br  Br4  1  0.000  0.991  0.011  1.0
  Br  Br5  1  0.500  0.504  0.005  1.0
  N  N6  1  0.000  0.509  0.492  1.0
  N  N7  1  0.500  0.996  0.495  1.0
[/CIF]
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