The structure described by Sm2BaO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the second Sm site, Sm(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and three equivalent Sm(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Sm3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ba(1), one Sm(1), and two equivalent Sm(2) atoms to form a mixture of distorted corner and edge-sharing OBa2Sm3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Sm(2) atoms to form a mixture of corner and edge-sharing OBa2Sm3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sm(2), and two equivalent Sm(1) atoms. is represented by the CIF file [CIF]
data_BaSm2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.561
_cell_length_b   10.587
_cell_length_c   12.383
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.901
_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
  Ba  Ba0  1  0.750  0.252  0.852  1.0
  Ba  Ba1  1  0.250  0.748  0.148  1.0
  Ba  Ba2  1  0.750  0.752  0.648  1.0
  Ba  Ba3  1  0.250  0.248  0.352  1.0
  Sm  Sm4  1  0.250  0.577  0.389  1.0
  Sm  Sm5  1  0.750  0.423  0.611  1.0
  Sm  Sm6  1  0.250  0.077  0.111  1.0
  Sm  Sm7  1  0.750  0.923  0.889  1.0
  Sm  Sm8  1  0.750  0.923  0.389  1.0
  Sm  Sm9  1  0.250  0.077  0.611  1.0
  Sm  Sm10  1  0.750  0.423  0.111  1.0
  Sm  Sm11  1  0.250  0.577  0.889  1.0
  O  O12  1  0.250  0.571  0.576  1.0
  O  O13  1  0.750  0.429  0.424  1.0
  O  O14  1  0.250  0.071  0.924  1.0
  O  O15  1  0.750  0.929  0.076  1.0
  O  O16  1  0.250  0.483  0.217  1.0
  O  O17  1  0.750  0.517  0.783  1.0
  O  O18  1  0.250  0.983  0.283  1.0
  O  O19  1  0.750  0.017  0.717  1.0
  O  O20  1  0.250  0.880  0.518  1.0
  O  O21  1  0.750  0.120  0.482  1.0
  O  O22  1  0.250  0.380  0.982  1.0
  O  O23  1  0.750  0.620  0.018  1.0
  O  O24  1  0.750  0.711  0.334  1.0
  O  O25  1  0.250  0.289  0.666  1.0
  O  O26  1  0.750  0.211  0.166  1.0
  O  O27  1  0.250  0.789  0.834  1.0
[/CIF]
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The structure described by Sm2BaO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the second Sm site, Sm(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and three equivalent Sm(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Sm3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ba(1), one Sm(1), and two equivalent Sm(2) atoms to form a mixture of distorted corner and edge-sharing OBa2Sm3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Sm(2) atoms to form a mixture of corner and edge-sharing OBa2Sm3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sm(2), and two equivalent Sm(1) atoms. is represented by the CIF file [CIF]
data_BaSm2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.561
_cell_length_b   10.587
_cell_length_c   12.383
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.901
_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
  Ba  Ba0  1  0.750  0.252  0.852  1.0
  Ba  Ba1  1  0.250  0.748  0.148  1.0
  Ba  Ba2  1  0.750  0.752  0.648  1.0
  Ba  Ba3  1  0.250  0.248  0.352  1.0
  Sm  Sm4  1  0.250  0.577  0.389  1.0
  Sm  Sm5  1  0.750  0.423  0.611  1.0
  Sm  Sm6  1  0.250  0.077  0.111  1.0
  Sm  Sm7  1  0.750  0.923  0.889  1.0
  Sm  Sm8  1  0.750  0.923  0.389  1.0
  Sm  Sm9  1  0.250  0.077  0.611  1.0
  Sm  Sm10  1  0.750  0.423  0.111  1.0
  Sm  Sm11  1  0.250  0.577  0.889  1.0
  O  O12  1  0.250  0.571  0.576  1.0
  O  O13  1  0.750  0.429  0.424  1.0
  O  O14  1  0.250  0.071  0.924  1.0
  O  O15  1  0.750  0.929  0.076  1.0
  O  O16  1  0.250  0.483  0.217  1.0
  O  O17  1  0.750  0.517  0.783  1.0
  O  O18  1  0.250  0.983  0.283  1.0
  O  O19  1  0.750  0.017  0.717  1.0
  O  O20  1  0.250  0.880  0.518  1.0
  O  O21  1  0.750  0.120  0.482  1.0
  O  O22  1  0.250  0.380  0.982  1.0
  O  O23  1  0.750  0.620  0.018  1.0
  O  O24  1  0.750  0.711  0.334  1.0
  O  O25  1  0.250  0.289  0.666  1.0
  O  O26  1  0.750  0.211  0.166  1.0
  O  O27  1  0.250  0.789  0.834  1.0
[/CIF]
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