The material described by BaErAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent N(2) and six equivalent O(1) atoms to form BaN6O6 cuboctahedra that share corners with twelve equivalent Ba(1)N6O6 cuboctahedra, edges with three equivalent Si(1)N4 tetrahedra, edges with nine equivalent Al(1)N2O2 tetrahedra, and faces with four equivalent Er(1)N3O3 octahedra. Er(1) is bonded to three equivalent N(2) and three equivalent O(1) atoms to form ErN3O3 octahedra that share corners with three equivalent Si(1)N4 tetrahedra, corners with nine equivalent Al(1)N2O2 tetrahedra, and faces with four equivalent Ba(1)N6O6 cuboctahedra. Al(1) is bonded to one N(1), one N(2), and two equivalent O(1) atoms to form AlN2O2 tetrahedra that share corners with three equivalent Er(1)N3O3 octahedra, corners with two equivalent Si(1)N4 tetrahedra, corners with four equivalent Al(1)N2O2 tetrahedra, and edges with three equivalent Ba(1)N6O6 cuboctahedra. The corner-sharing octahedral tilt angles range from 58-61°. Si(1) is bonded to one N(1) and three equivalent N(2) atoms to form SiN4 tetrahedra that share corners with three equivalent Er(1)N3O3 octahedra, corners with six equivalent Al(1)N2O2 tetrahedra, and edges with three equivalent Ba(1)N6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a tetrahedral geometry to three equivalent Al(1) and one Si(1) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Er(1), one Al(1), and one Si(1) atom. O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Er(1), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_BaErAl3SiN4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   6.138
_cell_length_c   10.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   331.079
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.667  0.333  0.553  1.0
  Ba  Ba1  1  0.333  0.667  0.053  1.0
  Er  Er2  1  0.667  0.333  0.937  1.0
  Er  Er3  1  0.333  0.667  0.437  1.0
  Al  Al4  1  0.165  0.331  0.738  1.0
  Al  Al5  1  0.165  0.835  0.738  1.0
  Al  Al6  1  0.835  0.669  0.238  1.0
  Al  Al7  1  0.669  0.835  0.738  1.0
  Al  Al8  1  0.835  0.165  0.238  1.0
  Al  Al9  1  0.331  0.165  0.238  1.0
  Si  Si10  1  0.000  0.000  0.001  1.0
  Si  Si11  1  0.000  0.000  0.501  1.0
  N  N12  1  0.000  0.000  0.819  1.0
  N  N13  1  0.000  0.000  0.319  1.0
  N  N14  1  0.154  0.308  0.557  1.0
  N  N15  1  0.154  0.846  0.557  1.0
  N  N16  1  0.846  0.692  0.057  1.0
  N  N17  1  0.692  0.846  0.557  1.0
  N  N18  1  0.846  0.154  0.057  1.0
  N  N19  1  0.308  0.154  0.057  1.0
  O  O20  1  0.489  0.979  0.793  1.0
  O  O21  1  0.489  0.511  0.793  1.0
  O  O22  1  0.511  0.021  0.293  1.0
  O  O23  1  0.021  0.511  0.793  1.0
  O  O24  1  0.511  0.489  0.293  1.0
  O  O25  1  0.979  0.489  0.293  1.0
[/CIF]
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The material described by BaErAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent N(2) and six equivalent O(1) atoms to form BaN6O6 cuboctahedra that share corners with twelve equivalent Ba(1)N6O6 cuboctahedra, edges with three equivalent Si(1)N4 tetrahedra, edges with nine equivalent Al(1)N2O2 tetrahedra, and faces with four equivalent Er(1)N3O3 octahedra. Er(1) is bonded to three equivalent N(2) and three equivalent O(1) atoms to form ErN3O3 octahedra that share corners with three equivalent Si(1)N4 tetrahedra, corners with nine equivalent Al(1)N2O2 tetrahedra, and faces with four equivalent Ba(1)N6O6 cuboctahedra. Al(1) is bonded to one N(1), one N(2), and two equivalent O(1) atoms to form AlN2O2 tetrahedra that share corners with three equivalent Er(1)N3O3 octahedra, corners with two equivalent Si(1)N4 tetrahedra, corners with four equivalent Al(1)N2O2 tetrahedra, and edges with three equivalent Ba(1)N6O6 cuboctahedra. The corner-sharing octahedral tilt angles range from 58-61°. Si(1) is bonded to one N(1) and three equivalent N(2) atoms to form SiN4 tetrahedra that share corners with three equivalent Er(1)N3O3 octahedra, corners with six equivalent Al(1)N2O2 tetrahedra, and edges with three equivalent Ba(1)N6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a tetrahedral geometry to three equivalent Al(1) and one Si(1) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Er(1), one Al(1), and one Si(1) atom. O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Er(1), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_BaErAl3SiN4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   6.138
_cell_length_c   10.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   331.079
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.667  0.333  0.553  1.0
  Ba  Ba1  1  0.333  0.667  0.053  1.0
  Er  Er2  1  0.667  0.333  0.937  1.0
  Er  Er3  1  0.333  0.667  0.437  1.0
  Al  Al4  1  0.165  0.331  0.738  1.0
  Al  Al5  1  0.165  0.835  0.738  1.0
  Al  Al6  1  0.835  0.669  0.238  1.0
  Al  Al7  1  0.669  0.835  0.738  1.0
  Al  Al8  1  0.835  0.165  0.238  1.0
  Al  Al9  1  0.331  0.165  0.238  1.0
  Si  Si10  1  0.000  0.000  0.001  1.0
  Si  Si11  1  0.000  0.000  0.501  1.0
  N  N12  1  0.000  0.000  0.819  1.0
  N  N13  1  0.000  0.000  0.319  1.0
  N  N14  1  0.154  0.308  0.557  1.0
  N  N15  1  0.154  0.846  0.557  1.0
  N  N16  1  0.846  0.692  0.057  1.0
  N  N17  1  0.692  0.846  0.557  1.0
  N  N18  1  0.846  0.154  0.057  1.0
  N  N19  1  0.308  0.154  0.057  1.0
  O  O20  1  0.489  0.979  0.793  1.0
  O  O21  1  0.489  0.511  0.793  1.0
  O  O22  1  0.511  0.021  0.293  1.0
  O  O23  1  0.021  0.511  0.793  1.0
  O  O24  1  0.511  0.489  0.293  1.0
  O  O25  1  0.979  0.489  0.293  1.0
[/CIF]
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