The material described by Lu2BaNiO5 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 Lu sites. In the first Lu site, Lu(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 Lu site, Lu(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent Ni(1)O5 trigonal bipyramids, edges with two equivalent Lu(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 Lu(2)O7 pentagonal bipyramids and  an edgeedge with one Lu(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 Lu(1), one Lu(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Ni octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Lu(1), two equivalent Lu(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 Lu(2), two equivalent Lu(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_BaLu2NiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.653
_cell_length_b   6.971
_cell_length_c   12.171
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.608
_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  0.578  0.403  1.0
  Ba  Ba1  1  0.250  0.922  0.903  1.0
  Ba  Ba2  1  0.750  0.422  0.597  1.0
  Ba  Ba3  1  0.750  0.078  0.097  1.0
  Lu  Lu4  1  0.250  0.377  0.792  1.0
  Lu  Lu5  1  0.250  0.123  0.292  1.0
  Lu  Lu6  1  0.750  0.623  0.208  1.0
  Lu  Lu7  1  0.750  0.877  0.708  1.0
  Lu  Lu8  1  0.250  0.100  0.574  1.0
  Lu  Lu9  1  0.250  0.400  0.074  1.0
  Lu  Lu10  1  0.750  0.900  0.426  1.0
  Lu  Lu11  1  0.750  0.600  0.926  1.0
  Ni  Ni12  1  0.250  0.805  0.156  1.0
  Ni  Ni13  1  0.250  0.695  0.656  1.0
  Ni  Ni14  1  0.750  0.195  0.844  1.0
  Ni  Ni15  1  0.750  0.305  0.344  1.0
  O  O16  1  0.999  0.334  0.935  1.0
  O  O17  1  0.501  0.166  0.435  1.0
  O  O18  1  0.499  0.666  0.065  1.0
  O  O19  1  0.001  0.834  0.565  1.0
  O  O20  1  0.001  0.666  0.065  1.0
  O  O21  1  0.499  0.834  0.565  1.0
  O  O22  1  0.501  0.334  0.935  1.0
  O  O23  1  0.999  0.166  0.435  1.0
  O  O24  1  0.499  0.134  0.725  1.0
  O  O25  1  0.001  0.366  0.225  1.0
  O  O26  1  0.999  0.866  0.275  1.0
  O  O27  1  0.501  0.634  0.775  1.0
  O  O28  1  0.501  0.866  0.275  1.0
  O  O29  1  0.999  0.634  0.775  1.0
  O  O30  1  0.001  0.134  0.725  1.0
  O  O31  1  0.499  0.366  0.225  1.0
  O  O32  1  0.250  0.421  0.605  1.0
  O  O33  1  0.250  0.079  0.105  1.0
  O  O34  1  0.750  0.579  0.395  1.0
  O  O35  1  0.750  0.921  0.895  1.0
[/CIF]
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The material described by Lu2BaNiO5 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 Lu sites. In the first Lu site, Lu(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 Lu site, Lu(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent Ni(1)O5 trigonal bipyramids, edges with two equivalent Lu(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 Lu(2)O7 pentagonal bipyramids and  an edgeedge with one Lu(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 Lu(1), one Lu(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Ni octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Lu(1), two equivalent Lu(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 Lu(2), two equivalent Lu(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_BaLu2NiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.653
_cell_length_b   6.971
_cell_length_c   12.171
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.608
_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  0.578  0.403  1.0
  Ba  Ba1  1  0.250  0.922  0.903  1.0
  Ba  Ba2  1  0.750  0.422  0.597  1.0
  Ba  Ba3  1  0.750  0.078  0.097  1.0
  Lu  Lu4  1  0.250  0.377  0.792  1.0
  Lu  Lu5  1  0.250  0.123  0.292  1.0
  Lu  Lu6  1  0.750  0.623  0.208  1.0
  Lu  Lu7  1  0.750  0.877  0.708  1.0
  Lu  Lu8  1  0.250  0.100  0.574  1.0
  Lu  Lu9  1  0.250  0.400  0.074  1.0
  Lu  Lu10  1  0.750  0.900  0.426  1.0
  Lu  Lu11  1  0.750  0.600  0.926  1.0
  Ni  Ni12  1  0.250  0.805  0.156  1.0
  Ni  Ni13  1  0.250  0.695  0.656  1.0
  Ni  Ni14  1  0.750  0.195  0.844  1.0
  Ni  Ni15  1  0.750  0.305  0.344  1.0
  O  O16  1  0.999  0.334  0.935  1.0
  O  O17  1  0.501  0.166  0.435  1.0
  O  O18  1  0.499  0.666  0.065  1.0
  O  O19  1  0.001  0.834  0.565  1.0
  O  O20  1  0.001  0.666  0.065  1.0
  O  O21  1  0.499  0.834  0.565  1.0
  O  O22  1  0.501  0.334  0.935  1.0
  O  O23  1  0.999  0.166  0.435  1.0
  O  O24  1  0.499  0.134  0.725  1.0
  O  O25  1  0.001  0.366  0.225  1.0
  O  O26  1  0.999  0.866  0.275  1.0
  O  O27  1  0.501  0.634  0.775  1.0
  O  O28  1  0.501  0.866  0.275  1.0
  O  O29  1  0.999  0.634  0.775  1.0
  O  O30  1  0.001  0.134  0.725  1.0
  O  O31  1  0.499  0.366  0.225  1.0
  O  O32  1  0.250  0.421  0.605  1.0
  O  O33  1  0.250  0.079  0.105  1.0
  O  O34  1  0.750  0.579  0.395  1.0
  O  O35  1  0.750  0.921  0.895  1.0
[/CIF]
.