The crystal structure described by Ba2Tm2Al3Si5N11O3 crystallizes in the trigonal P3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted pentagonal pyramidal geometry to three equivalent N(1) and three equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent N(2) and three equivalent O(1) atoms. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. In the second Tm site, Tm(2) is bonded in a 6-coordinate geometry to three equivalent N(2) and three equivalent N(3) atoms. Al(1) is bonded in a distorted trigonal planar geometry to one N(4) and two equivalent N(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to three equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a single-bond geometry to one N(5) atom. In the third Si site, Si(3) is bonded in a water-like geometry to one Si(1) and two equivalent N(1) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Si(3), and one O(1) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Ba(2), one Tm(2), and two equivalent N(2) atoms. In the third N site, N(3) is bonded to one Ba(1), one Tm(2), and two equivalent Al(1) atoms to form distorted NBaTmAl2 trigonal pyramids that share corners with two equivalent N(4)Al3N tetrahedra, corners with two equivalent N(3)BaTmAl2 trigonal pyramids, and edges with two equivalent N(3)BaTmAl2 trigonal pyramids. In the fourth N site, N(4) is bonded to three equivalent Al(1) and one N(5) atom to form corner-sharing NAl3N tetrahedra. In the fifth N site, N(5) is bonded in a linear geometry to one Si(2) and one N(4) atom. O(1) is bonded in a 3-coordinate geometry to one Ba(2), one Tm(1), and one N(1) atom. is represented by the CIF file [CIF]
data_Ba2Tm2Al3Si5N11O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.731
_cell_length_b   6.731
_cell_length_c   10.244
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   401.955
_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
  Ba  Ba0  1  0.333  0.667  0.224  1.0
  Ba  Ba1  1  0.667  0.333  0.610  1.0
  Tm  Tm2  1  0.333  0.667  0.633  1.0
  Tm  Tm3  1  0.667  0.333  0.040  1.0
  Al  Al4  1  0.175  0.825  0.958  1.0
  Al  Al5  1  0.175  0.350  0.958  1.0
  Al  Al6  1  0.650  0.825  0.958  1.0
  Si  Si7  1  0.000  0.000  0.211  1.0
  Si  Si8  1  0.000  0.000  0.568  1.0
  Si  Si9  1  0.325  0.162  0.375  1.0
  Si  Si10  1  0.838  0.675  0.375  1.0
  Si  Si11  1  0.838  0.162  0.375  1.0
  N  N12  1  0.525  0.475  0.384  1.0
  N  N13  1  0.525  0.050  0.384  1.0
  N  N14  1  0.522  0.261  0.839  1.0
  N  N15  1  0.476  0.524  0.018  1.0
  N  N16  1  0.950  0.475  0.384  1.0
  N  N17  1  0.739  0.478  0.839  1.0
  N  N18  1  0.000  0.000  0.873  1.0
  N  N19  1  0.476  0.952  0.018  1.0
  N  N20  1  0.048  0.524  0.018  1.0
  N  N21  1  0.739  0.261  0.839  1.0
  N  N22  1  0.000  0.000  0.730  1.0
  O  O23  1  0.065  0.533  0.511  1.0
  O  O24  1  0.467  0.935  0.511  1.0
  O  O25  1  0.467  0.533  0.511  1.0
[/CIF]
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The crystal structure described by Ba2Tm2Al3Si5N11O3 crystallizes in the trigonal P3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted pentagonal pyramidal geometry to three equivalent N(1) and three equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent N(2) and three equivalent O(1) atoms. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. In the second Tm site, Tm(2) is bonded in a 6-coordinate geometry to three equivalent N(2) and three equivalent N(3) atoms. Al(1) is bonded in a distorted trigonal planar geometry to one N(4) and two equivalent N(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to three equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a single-bond geometry to one N(5) atom. In the third Si site, Si(3) is bonded in a water-like geometry to one Si(1) and two equivalent N(1) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Si(3), and one O(1) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Ba(2), one Tm(2), and two equivalent N(2) atoms. In the third N site, N(3) is bonded to one Ba(1), one Tm(2), and two equivalent Al(1) atoms to form distorted NBaTmAl2 trigonal pyramids that share corners with two equivalent N(4)Al3N tetrahedra, corners with two equivalent N(3)BaTmAl2 trigonal pyramids, and edges with two equivalent N(3)BaTmAl2 trigonal pyramids. In the fourth N site, N(4) is bonded to three equivalent Al(1) and one N(5) atom to form corner-sharing NAl3N tetrahedra. In the fifth N site, N(5) is bonded in a linear geometry to one Si(2) and one N(4) atom. O(1) is bonded in a 3-coordinate geometry to one Ba(2), one Tm(1), and one N(1) atom. is represented by the CIF file [CIF]
data_Ba2Tm2Al3Si5N11O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.731
_cell_length_b   6.731
_cell_length_c   10.244
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   401.955
_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
  Ba  Ba0  1  0.333  0.667  0.224  1.0
  Ba  Ba1  1  0.667  0.333  0.610  1.0
  Tm  Tm2  1  0.333  0.667  0.633  1.0
  Tm  Tm3  1  0.667  0.333  0.040  1.0
  Al  Al4  1  0.175  0.825  0.958  1.0
  Al  Al5  1  0.175  0.350  0.958  1.0
  Al  Al6  1  0.650  0.825  0.958  1.0
  Si  Si7  1  0.000  0.000  0.211  1.0
  Si  Si8  1  0.000  0.000  0.568  1.0
  Si  Si9  1  0.325  0.162  0.375  1.0
  Si  Si10  1  0.838  0.675  0.375  1.0
  Si  Si11  1  0.838  0.162  0.375  1.0
  N  N12  1  0.525  0.475  0.384  1.0
  N  N13  1  0.525  0.050  0.384  1.0
  N  N14  1  0.522  0.261  0.839  1.0
  N  N15  1  0.476  0.524  0.018  1.0
  N  N16  1  0.950  0.475  0.384  1.0
  N  N17  1  0.739  0.478  0.839  1.0
  N  N18  1  0.000  0.000  0.873  1.0
  N  N19  1  0.476  0.952  0.018  1.0
  N  N20  1  0.048  0.524  0.018  1.0
  N  N21  1  0.739  0.261  0.839  1.0
  N  N22  1  0.000  0.000  0.730  1.0
  O  O23  1  0.065  0.533  0.511  1.0
  O  O24  1  0.467  0.935  0.511  1.0
  O  O25  1  0.467  0.533  0.511  1.0
[/CIF]
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