The material described by Sr2TmNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Tm(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Tm(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TmO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-8°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Tm(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Tm(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Tm(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Tm(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Sr2TmNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.906
_cell_length_b   5.916
_cell_length_c   5.916
_cell_angle_alpha   60.268
_cell_angle_beta   60.052
_cell_angle_gamma   60.052
_symmetry_Int_Tables_number   1
_cell_volume   146.555
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.003  0.000  0.000  1.0
  O  O1  1  0.774  0.750  0.250  1.0
  O  O2  1  0.742  0.240  0.240  1.0
  O  O3  1  0.774  0.250  0.750  1.0
  O  O4  1  0.222  0.760  0.760  1.0
  O  O5  1  0.252  0.231  0.769  1.0
  O  O6  1  0.252  0.769  0.231  1.0
  Sr  Sr7  1  0.756  0.748  0.748  1.0
  Sr  Sr8  1  0.253  0.252  0.252  1.0
  Tm  Tm9  1  0.504  0.500  0.500  1.0
[/CIF]
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The material described by Sr2TmNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Tm(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Tm(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TmO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-8°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Tm(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Tm(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Tm(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Tm(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Sr2TmNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.906
_cell_length_b   5.916
_cell_length_c   5.916
_cell_angle_alpha   60.268
_cell_angle_beta   60.052
_cell_angle_gamma   60.052
_symmetry_Int_Tables_number   1
_cell_volume   146.555
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.003  0.000  0.000  1.0
  O  O1  1  0.774  0.750  0.250  1.0
  O  O2  1  0.742  0.240  0.240  1.0
  O  O3  1  0.774  0.250  0.750  1.0
  O  O4  1  0.222  0.760  0.760  1.0
  O  O5  1  0.252  0.231  0.769  1.0
  O  O6  1  0.252  0.769  0.231  1.0
  Sr  Sr7  1  0.756  0.748  0.748  1.0
  Sr  Sr8  1  0.253  0.252  0.252  1.0
  Tm  Tm9  1  0.504  0.500  0.500  1.0
[/CIF]
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