The material described by Lu3NbO7 crystallizes in the orthorhombic Cmme space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. In the second Lu site, Lu(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. Nb(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Lu(2) atoms to form OLu4 tetrahedra that share corners with two equivalent O(1)Lu4 tetrahedra, corners with four equivalent O(3)Lu2Nb2 tetrahedra, corners with eight equivalent O(2)Lu3Nb tetrahedra, and edges with four equivalent O(2)Lu3Nb tetrahedra. In the second O site, O(2) is bonded to one Lu(1), two equivalent Lu(2), and one Nb(1) atom to form OLu3Nb tetrahedra that share corners with two equivalent O(1)Lu4 tetrahedra, corners with four equivalent O(3)Lu2Nb2 tetrahedra, corners with eight equivalent O(2)Lu3Nb tetrahedra,  an edgeedge with one O(1)Lu4 tetrahedra, edges with two equivalent O(3)Lu2Nb2 tetrahedra, and edges with two equivalent O(2)Lu3Nb tetrahedra. In the third O site, O(3) is bonded to two equivalent Lu(2) and two equivalent Nb(1) atoms to form distorted OLu2Nb2 tetrahedra that share corners with two equivalent O(1)Lu4 tetrahedra, corners with four equivalent O(3)Lu2Nb2 tetrahedra, corners with eight equivalent O(2)Lu3Nb tetrahedra, edges with two equivalent O(3)Lu2Nb2 tetrahedra, and edges with four equivalent O(2)Lu3Nb tetrahedra. is represented by the CIF card [CIF]
data_Lu3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.015
_cell_length_b   8.015
_cell_length_c   5.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.546
_symmetry_Int_Tables_number   1
_cell_volume   274.579
_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
  Lu  Lu0  1  0.000  0.500  0.000  1.0
  Lu  Lu1  1  0.500  0.000  0.000  1.0
  Lu  Lu2  1  0.622  0.378  0.470  1.0
  Lu  Lu3  1  0.122  0.878  0.530  1.0
  Lu  Lu4  1  0.878  0.122  0.470  1.0
  Lu  Lu5  1  0.378  0.622  0.530  1.0
  Nb  Nb6  1  0.750  0.750  0.000  1.0
  Nb  Nb7  1  0.250  0.250  0.000  1.0
  O  O8  1  0.750  0.250  0.241  1.0
  O  O9  1  0.838  0.590  0.760  1.0
  O  O10  1  0.250  0.750  0.759  1.0
  O  O11  1  0.986  0.014  0.217  1.0
  O  O12  1  0.338  0.090  0.240  1.0
  O  O13  1  0.410  0.162  0.760  1.0
  O  O14  1  0.090  0.338  0.760  1.0
  O  O15  1  0.514  0.486  0.217  1.0
  O  O16  1  0.486  0.514  0.783  1.0
  O  O17  1  0.910  0.662  0.240  1.0
  O  O18  1  0.662  0.910  0.760  1.0
  O  O19  1  0.590  0.838  0.240  1.0
  O  O20  1  0.014  0.986  0.783  1.0
  O  O21  1  0.162  0.410  0.240  1.0
[/CIF]
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The material described by Lu3NbO7 crystallizes in the orthorhombic Cmme space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. In the second Lu site, Lu(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. Nb(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Lu(2) atoms to form OLu4 tetrahedra that share corners with two equivalent O(1)Lu4 tetrahedra, corners with four equivalent O(3)Lu2Nb2 tetrahedra, corners with eight equivalent O(2)Lu3Nb tetrahedra, and edges with four equivalent O(2)Lu3Nb tetrahedra. In the second O site, O(2) is bonded to one Lu(1), two equivalent Lu(2), and one Nb(1) atom to form OLu3Nb tetrahedra that share corners with two equivalent O(1)Lu4 tetrahedra, corners with four equivalent O(3)Lu2Nb2 tetrahedra, corners with eight equivalent O(2)Lu3Nb tetrahedra,  an edgeedge with one O(1)Lu4 tetrahedra, edges with two equivalent O(3)Lu2Nb2 tetrahedra, and edges with two equivalent O(2)Lu3Nb tetrahedra. In the third O site, O(3) is bonded to two equivalent Lu(2) and two equivalent Nb(1) atoms to form distorted OLu2Nb2 tetrahedra that share corners with two equivalent O(1)Lu4 tetrahedra, corners with four equivalent O(3)Lu2Nb2 tetrahedra, corners with eight equivalent O(2)Lu3Nb tetrahedra, edges with two equivalent O(3)Lu2Nb2 tetrahedra, and edges with four equivalent O(2)Lu3Nb tetrahedra. is represented by the CIF card [CIF]
data_Lu3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.015
_cell_length_b   8.015
_cell_length_c   5.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.546
_symmetry_Int_Tables_number   1
_cell_volume   274.579
_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
  Lu  Lu0  1  0.000  0.500  0.000  1.0
  Lu  Lu1  1  0.500  0.000  0.000  1.0
  Lu  Lu2  1  0.622  0.378  0.470  1.0
  Lu  Lu3  1  0.122  0.878  0.530  1.0
  Lu  Lu4  1  0.878  0.122  0.470  1.0
  Lu  Lu5  1  0.378  0.622  0.530  1.0
  Nb  Nb6  1  0.750  0.750  0.000  1.0
  Nb  Nb7  1  0.250  0.250  0.000  1.0
  O  O8  1  0.750  0.250  0.241  1.0
  O  O9  1  0.838  0.590  0.760  1.0
  O  O10  1  0.250  0.750  0.759  1.0
  O  O11  1  0.986  0.014  0.217  1.0
  O  O12  1  0.338  0.090  0.240  1.0
  O  O13  1  0.410  0.162  0.760  1.0
  O  O14  1  0.090  0.338  0.760  1.0
  O  O15  1  0.514  0.486  0.217  1.0
  O  O16  1  0.486  0.514  0.783  1.0
  O  O17  1  0.910  0.662  0.240  1.0
  O  O18  1  0.662  0.910  0.760  1.0
  O  O19  1  0.590  0.838  0.240  1.0
  O  O20  1  0.014  0.986  0.783  1.0
  O  O21  1  0.162  0.410  0.240  1.0
[/CIF]
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