The compound described by Tm2BaNiO5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), and four equivalent O(2) atoms. In the second Tm site, Tm(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent Ni(1)O5 trigonal bipyramids, edges with two equivalent Tm(2)O7 pentagonal bipyramids, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. Ni(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with five equivalent Tm(2)O7 pentagonal bipyramids and  an edgeedge with one Tm(2)O7 pentagonal bipyramid. There are three inequivalent O sites. In the first O site, O(3) is bonded to three equivalent Ba(1), one Tm(1), one Tm(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OBa3Tm2Ni octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Tm(1), two equivalent Tm(2), and one Ni(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Tm(2), two equivalent Tm(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_BaTm2NiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.676
_cell_length_b   7.010
_cell_length_c   12.245
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   487.186
_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  0.250  0.925  0.902  1.0
  Ba  Ba1  1  0.750  0.075  0.098  1.0
  Ba  Ba2  1  0.750  0.425  0.598  1.0
  Ba  Ba3  1  0.250  0.575  0.402  1.0
  Tm  Tm4  1  0.250  0.119  0.292  1.0
  Tm  Tm5  1  0.750  0.881  0.708  1.0
  Tm  Tm6  1  0.750  0.619  0.208  1.0
  Tm  Tm7  1  0.250  0.381  0.792  1.0
  Tm  Tm8  1  0.250  0.398  0.074  1.0
  Tm  Tm9  1  0.750  0.602  0.926  1.0
  Tm  Tm10  1  0.750  0.898  0.426  1.0
  Tm  Tm11  1  0.250  0.102  0.574  1.0
  Ni  Ni12  1  0.250  0.697  0.656  1.0
  Ni  Ni13  1  0.750  0.303  0.344  1.0
  Ni  Ni14  1  0.750  0.197  0.844  1.0
  Ni  Ni15  1  0.250  0.803  0.156  1.0
  O  O16  1  0.998  0.165  0.434  1.0
  O  O17  1  0.498  0.835  0.566  1.0
  O  O18  1  0.002  0.665  0.066  1.0
  O  O19  1  0.502  0.335  0.934  1.0
  O  O20  1  0.002  0.835  0.566  1.0
  O  O21  1  0.502  0.165  0.434  1.0
  O  O22  1  0.998  0.335  0.934  1.0
  O  O23  1  0.498  0.665  0.066  1.0
  O  O24  1  0.500  0.361  0.225  1.0
  O  O25  1  1.000  0.639  0.775  1.0
  O  O26  1  0.500  0.861  0.275  1.0
  O  O27  1  0.000  0.139  0.725  1.0
  O  O28  1  0.500  0.639  0.775  1.0
  O  O29  1  0.000  0.361  0.225  1.0
  O  O30  1  0.500  0.139  0.725  1.0
  O  O31  1  1.000  0.861  0.275  1.0
  O  O32  1  0.250  0.075  0.104  1.0
  O  O33  1  0.750  0.925  0.896  1.0
  O  O34  1  0.750  0.575  0.396  1.0
  O  O35  1  0.250  0.425  0.604  1.0
[/CIF]
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The compound described by Tm2BaNiO5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), and four equivalent O(2) atoms. In the second Tm site, Tm(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent Ni(1)O5 trigonal bipyramids, edges with two equivalent Tm(2)O7 pentagonal bipyramids, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. Ni(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with five equivalent Tm(2)O7 pentagonal bipyramids and  an edgeedge with one Tm(2)O7 pentagonal bipyramid. There are three inequivalent O sites. In the first O site, O(3) is bonded to three equivalent Ba(1), one Tm(1), one Tm(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OBa3Tm2Ni octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Tm(1), two equivalent Tm(2), and one Ni(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Tm(2), two equivalent Tm(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_BaTm2NiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.676
_cell_length_b   7.010
_cell_length_c   12.245
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   487.186
_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  0.250  0.925  0.902  1.0
  Ba  Ba1  1  0.750  0.075  0.098  1.0
  Ba  Ba2  1  0.750  0.425  0.598  1.0
  Ba  Ba3  1  0.250  0.575  0.402  1.0
  Tm  Tm4  1  0.250  0.119  0.292  1.0
  Tm  Tm5  1  0.750  0.881  0.708  1.0
  Tm  Tm6  1  0.750  0.619  0.208  1.0
  Tm  Tm7  1  0.250  0.381  0.792  1.0
  Tm  Tm8  1  0.250  0.398  0.074  1.0
  Tm  Tm9  1  0.750  0.602  0.926  1.0
  Tm  Tm10  1  0.750  0.898  0.426  1.0
  Tm  Tm11  1  0.250  0.102  0.574  1.0
  Ni  Ni12  1  0.250  0.697  0.656  1.0
  Ni  Ni13  1  0.750  0.303  0.344  1.0
  Ni  Ni14  1  0.750  0.197  0.844  1.0
  Ni  Ni15  1  0.250  0.803  0.156  1.0
  O  O16  1  0.998  0.165  0.434  1.0
  O  O17  1  0.498  0.835  0.566  1.0
  O  O18  1  0.002  0.665  0.066  1.0
  O  O19  1  0.502  0.335  0.934  1.0
  O  O20  1  0.002  0.835  0.566  1.0
  O  O21  1  0.502  0.165  0.434  1.0
  O  O22  1  0.998  0.335  0.934  1.0
  O  O23  1  0.498  0.665  0.066  1.0
  O  O24  1  0.500  0.361  0.225  1.0
  O  O25  1  1.000  0.639  0.775  1.0
  O  O26  1  0.500  0.861  0.275  1.0
  O  O27  1  0.000  0.139  0.725  1.0
  O  O28  1  0.500  0.639  0.775  1.0
  O  O29  1  0.000  0.361  0.225  1.0
  O  O30  1  0.500  0.139  0.725  1.0
  O  O31  1  1.000  0.861  0.275  1.0
  O  O32  1  0.250  0.075  0.104  1.0
  O  O33  1  0.750  0.925  0.896  1.0
  O  O34  1  0.750  0.575  0.396  1.0
  O  O35  1  0.250  0.425  0.604  1.0
[/CIF]
.