The material structure described by TmNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Tm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tm(1), one Ni(1), and one Ni(2) atom to form distorted corner-sharing OTm2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tm(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Tm(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.159
_cell_length_c   9.012
_cell_angle_alpha   55.349
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.527
_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
  Tm  Tm0  1  0.578  0.728  0.751  1.0
  Tm  Tm1  1  0.922  0.728  0.251  1.0
  Tm  Tm2  1  0.422  0.272  0.249  1.0
  Tm  Tm3  1  0.078  0.272  0.749  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.962  0.868  0.744  1.0
  O  O9  1  0.538  0.868  0.244  1.0
  O  O10  1  0.038  0.132  0.256  1.0
  O  O11  1  0.462  0.132  0.756  1.0
  O  O12  1  0.813  0.643  0.554  1.0
  O  O13  1  0.687  0.643  0.054  1.0
  O  O14  1  0.187  0.357  0.446  1.0
  O  O15  1  0.313  0.357  0.946  1.0
  O  O16  1  0.702  0.241  0.442  1.0
  O  O17  1  0.798  0.241  0.942  1.0
  O  O18  1  0.298  0.759  0.558  1.0
  O  O19  1  0.202  0.759  0.058  1.0
[/CIF]
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The material structure described by TmNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Tm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tm(1), one Ni(1), and one Ni(2) atom to form distorted corner-sharing OTm2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tm(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Tm(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.159
_cell_length_c   9.012
_cell_angle_alpha   55.349
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.527
_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
  Tm  Tm0  1  0.578  0.728  0.751  1.0
  Tm  Tm1  1  0.922  0.728  0.251  1.0
  Tm  Tm2  1  0.422  0.272  0.249  1.0
  Tm  Tm3  1  0.078  0.272  0.749  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.962  0.868  0.744  1.0
  O  O9  1  0.538  0.868  0.244  1.0
  O  O10  1  0.038  0.132  0.256  1.0
  O  O11  1  0.462  0.132  0.756  1.0
  O  O12  1  0.813  0.643  0.554  1.0
  O  O13  1  0.687  0.643  0.054  1.0
  O  O14  1  0.187  0.357  0.446  1.0
  O  O15  1  0.313  0.357  0.946  1.0
  O  O16  1  0.702  0.241  0.442  1.0
  O  O17  1  0.798  0.241  0.942  1.0
  O  O18  1  0.298  0.759  0.558  1.0
  O  O19  1  0.202  0.759  0.058  1.0
[/CIF]
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