The material structure described by TmScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tm(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Sc(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Tm(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Tm(1) and two equivalent Sc(1) atoms to form distorted corner-sharing OTm2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.410
_cell_length_b   5.709
_cell_length_c   7.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.334
_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  0.018  0.437  0.250  1.0
  Tm  Tm1  1  0.982  0.563  0.750  1.0
  Tm  Tm2  1  0.518  0.063  0.750  1.0
  Tm  Tm3  1  0.482  0.937  0.250  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  Sc  Sc5  1  0.500  0.500  0.000  1.0
  Sc  Sc6  1  0.000  0.000  0.500  1.0
  Sc  Sc7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.314  0.189  0.070  1.0
  O  O9  1  0.686  0.811  0.930  1.0
  O  O10  1  0.814  0.311  0.930  1.0
  O  O11  1  0.686  0.811  0.570  1.0
  O  O12  1  0.186  0.689  0.070  1.0
  O  O13  1  0.314  0.189  0.430  1.0
  O  O14  1  0.186  0.689  0.430  1.0
  O  O15  1  0.814  0.311  0.570  1.0
  O  O16  1  0.636  0.563  0.250  1.0
  O  O17  1  0.364  0.437  0.750  1.0
  O  O18  1  0.136  0.937  0.750  1.0
  O  O19  1  0.864  0.063  0.250  1.0
[/CIF]
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The material structure described by TmScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tm(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Sc(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Tm(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Tm(1) and two equivalent Sc(1) atoms to form distorted corner-sharing OTm2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.410
_cell_length_b   5.709
_cell_length_c   7.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.334
_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  0.018  0.437  0.250  1.0
  Tm  Tm1  1  0.982  0.563  0.750  1.0
  Tm  Tm2  1  0.518  0.063  0.750  1.0
  Tm  Tm3  1  0.482  0.937  0.250  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  Sc  Sc5  1  0.500  0.500  0.000  1.0
  Sc  Sc6  1  0.000  0.000  0.500  1.0
  Sc  Sc7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.314  0.189  0.070  1.0
  O  O9  1  0.686  0.811  0.930  1.0
  O  O10  1  0.814  0.311  0.930  1.0
  O  O11  1  0.686  0.811  0.570  1.0
  O  O12  1  0.186  0.689  0.070  1.0
  O  O13  1  0.314  0.189  0.430  1.0
  O  O14  1  0.186  0.689  0.430  1.0
  O  O15  1  0.814  0.311  0.570  1.0
  O  O16  1  0.636  0.563  0.250  1.0
  O  O17  1  0.364  0.437  0.750  1.0
  O  O18  1  0.136  0.937  0.750  1.0
  O  O19  1  0.864  0.063  0.250  1.0
[/CIF]
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