The compound described by LiTbPrNiO6 crystallizes in the orthorhombic Cccm space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with four equivalent Tb(1)O8 hexagonal bipyramids, and edges with four equivalent Pr(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-58°. Tb(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form TbO8 hexagonal bipyramids that share corners with four equivalent Tb(1)O8 hexagonal bipyramids, edges with two equivalent Tb(1)O8 hexagonal bipyramids, edges with four equivalent Pr(1)O8 hexagonal bipyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Pr(1) is bonded to four equivalent O(1) and four equivalent O(3) atoms to form distorted PrO8 hexagonal bipyramids that share corners with four equivalent Pr(1)O8 hexagonal bipyramids, edges with two equivalent Pr(1)O8 hexagonal bipyramids, edges with four equivalent Tb(1)O8 hexagonal bipyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with four equivalent Tb(1)O8 hexagonal bipyramids, and edges with four equivalent Pr(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Tb(1), two equivalent Pr(1), and one Ni(1) atom to form a mixture of corner and edge-sharing OLiTb2Pr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Tb(1), one Ni(1), and one O(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Pr(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_LiTbPrNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.101
_cell_length_b   5.101
_cell_length_c   8.927
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.644
_symmetry_Int_Tables_number   1
_cell_volume   232.251
_cell_formula_units_Z   2
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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.250  1.0
  Tb  Tb3  1  0.500  0.500  0.750  1.0
  Pr  Pr4  1  0.000  0.000  0.250  1.0
  Pr  Pr5  1  0.000  0.000  0.750  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.259  1.0
  O  O9  1  0.500  0.000  0.241  1.0
  O  O10  1  0.000  0.500  0.741  1.0
  O  O11  1  0.500  0.000  0.759  1.0
  O  O12  1  0.390  0.605  0.000  1.0
  O  O13  1  0.610  0.395  0.000  1.0
  O  O14  1  0.857  0.850  0.000  1.0
  O  O15  1  0.143  0.150  0.000  1.0
  O  O16  1  0.850  0.857  0.500  1.0
  O  O17  1  0.150  0.143  0.500  1.0
  O  O18  1  0.395  0.610  0.500  1.0
  O  O19  1  0.605  0.390  0.500  1.0
[/CIF]
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The compound described by LiTbPrNiO6 crystallizes in the orthorhombic Cccm space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with four equivalent Tb(1)O8 hexagonal bipyramids, and edges with four equivalent Pr(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-58°. Tb(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form TbO8 hexagonal bipyramids that share corners with four equivalent Tb(1)O8 hexagonal bipyramids, edges with two equivalent Tb(1)O8 hexagonal bipyramids, edges with four equivalent Pr(1)O8 hexagonal bipyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Pr(1) is bonded to four equivalent O(1) and four equivalent O(3) atoms to form distorted PrO8 hexagonal bipyramids that share corners with four equivalent Pr(1)O8 hexagonal bipyramids, edges with two equivalent Pr(1)O8 hexagonal bipyramids, edges with four equivalent Tb(1)O8 hexagonal bipyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with four equivalent Tb(1)O8 hexagonal bipyramids, and edges with four equivalent Pr(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Tb(1), two equivalent Pr(1), and one Ni(1) atom to form a mixture of corner and edge-sharing OLiTb2Pr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Tb(1), one Ni(1), and one O(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Pr(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_LiTbPrNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.101
_cell_length_b   5.101
_cell_length_c   8.927
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.644
_symmetry_Int_Tables_number   1
_cell_volume   232.251
_cell_formula_units_Z   2
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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.250  1.0
  Tb  Tb3  1  0.500  0.500  0.750  1.0
  Pr  Pr4  1  0.000  0.000  0.250  1.0
  Pr  Pr5  1  0.000  0.000  0.750  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.259  1.0
  O  O9  1  0.500  0.000  0.241  1.0
  O  O10  1  0.000  0.500  0.741  1.0
  O  O11  1  0.500  0.000  0.759  1.0
  O  O12  1  0.390  0.605  0.000  1.0
  O  O13  1  0.610  0.395  0.000  1.0
  O  O14  1  0.857  0.850  0.000  1.0
  O  O15  1  0.143  0.150  0.000  1.0
  O  O16  1  0.850  0.857  0.500  1.0
  O  O17  1  0.150  0.143  0.500  1.0
  O  O18  1  0.395  0.610  0.500  1.0
  O  O19  1  0.605  0.390  0.500  1.0
[/CIF]
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