The material described by BaTm2O4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted trigonal planar geometry to one O(6) and four equivalent O(3) atoms. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form a mixture of face and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. In the second Tm site, Tm(2) is bonded to one O(2), one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form a mixture of distorted face, edge, and corner-sharing TmO6 octahedra. The corner-sharing octahedra are not tilted. In the third Tm site, Tm(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and two equivalent O(1) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Tm(2) and two equivalent Tm(3) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(1), one Tm(2), and one Tm(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Tm(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(1), one Tm(2), and one Tm(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(1), one Tm(2), and one Tm(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Tm(1) atoms. In the seventh O site, O(7) is bonded in a distorted square co-planar geometry to two equivalent Tm(2) and two equivalent Tm(3) atoms. is represented by the CIF card [CIF]
data_BaTm2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   6.010
_cell_length_c   21.799
_cell_angle_alpha   89.643
_cell_angle_beta   89.643
_cell_angle_gamma   61.145
_symmetry_Int_Tables_number   1
_cell_volume   689.699
_cell_formula_units_Z   6
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  0.447  0.225  0.644  1.0
  Ba  Ba1  1  0.225  0.447  0.144  1.0
  Ba  Ba2  1  0.111  0.889  0.750  1.0
  Ba  Ba3  1  0.889  0.111  0.250  1.0
  Ba  Ba4  1  0.553  0.775  0.356  1.0
  Ba  Ba5  1  0.775  0.553  0.856  1.0
  Tm  Tm6  1  0.443  0.219  0.806  1.0
  Tm  Tm7  1  0.219  0.443  0.306  1.0
  Tm  Tm8  1  0.455  0.216  0.948  1.0
  Tm  Tm9  1  0.216  0.455  0.448  1.0
  Tm  Tm10  1  0.114  0.877  0.929  1.0
  Tm  Tm11  1  0.877  0.114  0.429  1.0
  Tm  Tm12  1  0.123  0.886  0.571  1.0
  Tm  Tm13  1  0.886  0.123  0.071  1.0
  Tm  Tm14  1  0.784  0.545  0.552  1.0
  Tm  Tm15  1  0.545  0.784  0.052  1.0
  Tm  Tm16  1  0.781  0.557  0.694  1.0
  Tm  Tm17  1  0.557  0.781  0.194  1.0
  O  O18  1  0.207  0.092  0.003  1.0
  O  O19  1  0.092  0.207  0.503  1.0
  O  O20  1  0.344  0.996  0.876  1.0
  O  O21  1  0.996  0.344  0.376  1.0
  O  O22  1  0.337  0.105  0.252  1.0
  O  O23  1  0.105  0.337  0.752  1.0
  O  O24  1  0.232  0.528  0.881  1.0
  O  O25  1  0.528  0.232  0.381  1.0
  O  O26  1  0.771  0.110  0.876  1.0
  O  O27  1  0.110  0.771  0.376  1.0
  O  O28  1  0.546  0.454  0.750  1.0
  O  O29  1  0.500  0.500  0.500  1.0
  O  O30  1  0.500  0.500  0.000  1.0
  O  O31  1  0.454  0.546  0.250  1.0
  O  O32  1  0.890  0.229  0.624  1.0
  O  O33  1  0.229  0.890  0.124  1.0
  O  O34  1  0.472  0.768  0.619  1.0
  O  O35  1  0.768  0.472  0.119  1.0
  O  O36  1  0.663  0.895  0.748  1.0
  O  O37  1  0.895  0.663  0.248  1.0
  O  O38  1  0.004  0.656  0.624  1.0
  O  O39  1  0.656  0.004  0.124  1.0
  O  O40  1  0.793  0.908  0.997  1.0
  O  O41  1  0.908  0.793  0.497  1.0
[/CIF]
.
The material described by BaTm2O4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted trigonal planar geometry to one O(6) and four equivalent O(3) atoms. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form a mixture of face and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. In the second Tm site, Tm(2) is bonded to one O(2), one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form a mixture of distorted face, edge, and corner-sharing TmO6 octahedra. The corner-sharing octahedra are not tilted. In the third Tm site, Tm(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and two equivalent O(1) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Tm(2) and two equivalent Tm(3) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(1), one Tm(2), and one Tm(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Tm(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(1), one Tm(2), and one Tm(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Tm(1), one Tm(2), and one Tm(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Tm(1) atoms. In the seventh O site, O(7) is bonded in a distorted square co-planar geometry to two equivalent Tm(2) and two equivalent Tm(3) atoms. is represented by the CIF card [CIF]
data_BaTm2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   6.010
_cell_length_c   21.799
_cell_angle_alpha   89.643
_cell_angle_beta   89.643
_cell_angle_gamma   61.145
_symmetry_Int_Tables_number   1
_cell_volume   689.699
_cell_formula_units_Z   6
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  0.447  0.225  0.644  1.0
  Ba  Ba1  1  0.225  0.447  0.144  1.0
  Ba  Ba2  1  0.111  0.889  0.750  1.0
  Ba  Ba3  1  0.889  0.111  0.250  1.0
  Ba  Ba4  1  0.553  0.775  0.356  1.0
  Ba  Ba5  1  0.775  0.553  0.856  1.0
  Tm  Tm6  1  0.443  0.219  0.806  1.0
  Tm  Tm7  1  0.219  0.443  0.306  1.0
  Tm  Tm8  1  0.455  0.216  0.948  1.0
  Tm  Tm9  1  0.216  0.455  0.448  1.0
  Tm  Tm10  1  0.114  0.877  0.929  1.0
  Tm  Tm11  1  0.877  0.114  0.429  1.0
  Tm  Tm12  1  0.123  0.886  0.571  1.0
  Tm  Tm13  1  0.886  0.123  0.071  1.0
  Tm  Tm14  1  0.784  0.545  0.552  1.0
  Tm  Tm15  1  0.545  0.784  0.052  1.0
  Tm  Tm16  1  0.781  0.557  0.694  1.0
  Tm  Tm17  1  0.557  0.781  0.194  1.0
  O  O18  1  0.207  0.092  0.003  1.0
  O  O19  1  0.092  0.207  0.503  1.0
  O  O20  1  0.344  0.996  0.876  1.0
  O  O21  1  0.996  0.344  0.376  1.0
  O  O22  1  0.337  0.105  0.252  1.0
  O  O23  1  0.105  0.337  0.752  1.0
  O  O24  1  0.232  0.528  0.881  1.0
  O  O25  1  0.528  0.232  0.381  1.0
  O  O26  1  0.771  0.110  0.876  1.0
  O  O27  1  0.110  0.771  0.376  1.0
  O  O28  1  0.546  0.454  0.750  1.0
  O  O29  1  0.500  0.500  0.500  1.0
  O  O30  1  0.500  0.500  0.000  1.0
  O  O31  1  0.454  0.546  0.250  1.0
  O  O32  1  0.890  0.229  0.624  1.0
  O  O33  1  0.229  0.890  0.124  1.0
  O  O34  1  0.472  0.768  0.619  1.0
  O  O35  1  0.768  0.472  0.119  1.0
  O  O36  1  0.663  0.895  0.748  1.0
  O  O37  1  0.895  0.663  0.248  1.0
  O  O38  1  0.004  0.656  0.624  1.0
  O  O39  1  0.656  0.004  0.124  1.0
  O  O40  1  0.793  0.908  0.997  1.0
  O  O41  1  0.908  0.793  0.497  1.0
[/CIF]
.