The compound described by Ba2SrTm6O12 crystallizes in the trigonal P3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(4) atoms. Sr(1) is bonded in a 6-coordinate geometry to six equivalent O(3) atoms. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the second Tm site, Tm(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(1), and two equivalent Tm(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(2), and two equivalent Tm(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(1), one Tm(1), and two equivalent Tm(2) atoms to form distorted OSr2Tm3 square pyramids that share corners with four equivalent O(3)Sr2Tm3 square pyramids, edges with two equivalent O(4)Ba2Tm3 square pyramids, and edges with four equivalent O(3)Sr2Tm3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ba(2), one Tm(2), and two equivalent Tm(1) atoms to form distorted OBa2Tm3 square pyramids that share corners with four equivalent O(4)Ba2Tm3 square pyramids, edges with two equivalent O(3)Sr2Tm3 square pyramids, and edges with four equivalent O(4)Ba2Tm3 square pyramids. is represented by the CIF file [CIF]
data_Ba2SrTm6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.442
_cell_length_b   10.363
_cell_length_c   10.363
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.134
_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  0.504  0.000  0.000  1.0
  Ba  Ba1  1  0.748  0.667  0.333  1.0
  Sr  Sr2  1  0.253  0.333  0.667  1.0
  Tm  Tm3  1  0.756  0.345  0.995  1.0
  Tm  Tm4  1  0.756  0.005  0.351  1.0
  Tm  Tm5  1  0.756  0.649  0.655  1.0
  Tm  Tm6  1  0.243  0.651  0.998  1.0
  Tm  Tm7  1  0.243  0.002  0.653  1.0
  Tm  Tm8  1  0.243  0.347  0.349  1.0
  O  O9  1  0.745  0.886  0.695  1.0
  O  O10  1  0.745  0.305  0.191  1.0
  O  O11  1  0.745  0.809  0.114  1.0
  O  O12  1  0.254  0.110  0.296  1.0
  O  O13  1  0.254  0.704  0.814  1.0
  O  O14  1  0.254  0.186  0.890  1.0
  O  O15  1  0.750  0.127  0.607  1.0
  O  O16  1  0.750  0.393  0.520  1.0
  O  O17  1  0.750  0.480  0.873  1.0
  O  O18  1  0.251  0.891  0.402  1.0
  O  O19  1  0.251  0.598  0.488  1.0
  O  O20  1  0.251  0.512  0.109  1.0
[/CIF]
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The compound described by Ba2SrTm6O12 crystallizes in the trigonal P3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(4) atoms. Sr(1) is bonded in a 6-coordinate geometry to six equivalent O(3) atoms. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the second Tm site, Tm(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(1), and two equivalent Tm(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(2), and two equivalent Tm(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(1), one Tm(1), and two equivalent Tm(2) atoms to form distorted OSr2Tm3 square pyramids that share corners with four equivalent O(3)Sr2Tm3 square pyramids, edges with two equivalent O(4)Ba2Tm3 square pyramids, and edges with four equivalent O(3)Sr2Tm3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ba(2), one Tm(2), and two equivalent Tm(1) atoms to form distorted OBa2Tm3 square pyramids that share corners with four equivalent O(4)Ba2Tm3 square pyramids, edges with two equivalent O(3)Sr2Tm3 square pyramids, and edges with four equivalent O(4)Ba2Tm3 square pyramids. is represented by the CIF file [CIF]
data_Ba2SrTm6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.442
_cell_length_b   10.363
_cell_length_c   10.363
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.134
_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  0.504  0.000  0.000  1.0
  Ba  Ba1  1  0.748  0.667  0.333  1.0
  Sr  Sr2  1  0.253  0.333  0.667  1.0
  Tm  Tm3  1  0.756  0.345  0.995  1.0
  Tm  Tm4  1  0.756  0.005  0.351  1.0
  Tm  Tm5  1  0.756  0.649  0.655  1.0
  Tm  Tm6  1  0.243  0.651  0.998  1.0
  Tm  Tm7  1  0.243  0.002  0.653  1.0
  Tm  Tm8  1  0.243  0.347  0.349  1.0
  O  O9  1  0.745  0.886  0.695  1.0
  O  O10  1  0.745  0.305  0.191  1.0
  O  O11  1  0.745  0.809  0.114  1.0
  O  O12  1  0.254  0.110  0.296  1.0
  O  O13  1  0.254  0.704  0.814  1.0
  O  O14  1  0.254  0.186  0.890  1.0
  O  O15  1  0.750  0.127  0.607  1.0
  O  O16  1  0.750  0.393  0.520  1.0
  O  O17  1  0.750  0.480  0.873  1.0
  O  O18  1  0.251  0.891  0.402  1.0
  O  O19  1  0.251  0.598  0.488  1.0
  O  O20  1  0.251  0.512  0.109  1.0
[/CIF]
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