The material described by Lu3ScV4O12 crystallizes in the monoclinic Pm space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Lu site, Lu(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Sc(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Lu(1), one Lu(3), one Sc(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Lu(1), one Lu(2), one Sc(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Lu(1), one Lu(2), one Lu(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Lu(2), one Lu(3), one Sc(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Lu(1), one Sc(1), and two equivalent V(1) atoms to form distorted OLuScV2 trigonal pyramids that share corners with two equivalent O(7)Lu2V2 trigonal pyramids and corners with two equivalent O(6)LuScV2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Lu(1), one Sc(1), and two equivalent V(2) atoms to form distorted OLuScV2 trigonal pyramids that share corners with two equivalent O(8)Lu2V2 trigonal pyramids and corners with two equivalent O(5)LuScV2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Lu(2), one Lu(3), and two equivalent V(1) atoms to form distorted OLu2V2 trigonal pyramids that share corners with two equivalent O(8)Lu2V2 trigonal pyramids and corners with two equivalent O(5)LuScV2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Lu(2), one Lu(3), and two equivalent V(2) atoms to form distorted OLu2V2 trigonal pyramids that share corners with two equivalent O(7)Lu2V2 trigonal pyramids and corners with two equivalent O(6)LuScV2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu3ScV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.606
_cell_length_b   5.229
_cell_length_c   5.608
_cell_angle_alpha   88.889
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.991
_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
  Lu  Lu0  1  0.000  0.026  0.924  1.0
  Lu  Lu1  1  0.500  0.519  0.568  1.0
  Lu  Lu2  1  0.500  0.973  0.076  1.0
  Sc  Sc3  1  0.000  0.483  0.436  1.0
  V  V4  1  0.248  0.500  0.002  1.0
  V  V5  1  0.752  0.999  0.498  1.0
  V  V6  1  0.752  0.500  0.002  1.0
  V  V7  1  0.248  0.999  0.498  1.0
  O  O8  1  0.184  0.187  0.188  1.0
  O  O9  1  0.821  0.315  0.682  1.0
  O  O10  1  0.687  0.814  0.812  1.0
  O  O11  1  0.317  0.691  0.310  1.0
  O  O12  1  0.313  0.814  0.812  1.0
  O  O13  1  0.683  0.691  0.310  1.0
  O  O14  1  0.816  0.187  0.188  1.0
  O  O15  1  0.179  0.315  0.682  1.0
  O  O16  1  0.000  0.629  0.065  1.0
  O  O17  1  0.000  0.855  0.553  1.0
  O  O18  1  0.500  0.371  0.946  1.0
  O  O19  1  0.500  0.132  0.447  1.0
[/CIF]
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The material described by Lu3ScV4O12 crystallizes in the monoclinic Pm space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Lu site, Lu(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Sc(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Lu(1), one Lu(3), one Sc(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Lu(1), one Lu(2), one Sc(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Lu(1), one Lu(2), one Lu(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Lu(2), one Lu(3), one Sc(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Lu(1), one Sc(1), and two equivalent V(1) atoms to form distorted OLuScV2 trigonal pyramids that share corners with two equivalent O(7)Lu2V2 trigonal pyramids and corners with two equivalent O(6)LuScV2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Lu(1), one Sc(1), and two equivalent V(2) atoms to form distorted OLuScV2 trigonal pyramids that share corners with two equivalent O(8)Lu2V2 trigonal pyramids and corners with two equivalent O(5)LuScV2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Lu(2), one Lu(3), and two equivalent V(1) atoms to form distorted OLu2V2 trigonal pyramids that share corners with two equivalent O(8)Lu2V2 trigonal pyramids and corners with two equivalent O(5)LuScV2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Lu(2), one Lu(3), and two equivalent V(2) atoms to form distorted OLu2V2 trigonal pyramids that share corners with two equivalent O(7)Lu2V2 trigonal pyramids and corners with two equivalent O(6)LuScV2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu3ScV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.606
_cell_length_b   5.229
_cell_length_c   5.608
_cell_angle_alpha   88.889
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.991
_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
  Lu  Lu0  1  0.000  0.026  0.924  1.0
  Lu  Lu1  1  0.500  0.519  0.568  1.0
  Lu  Lu2  1  0.500  0.973  0.076  1.0
  Sc  Sc3  1  0.000  0.483  0.436  1.0
  V  V4  1  0.248  0.500  0.002  1.0
  V  V5  1  0.752  0.999  0.498  1.0
  V  V6  1  0.752  0.500  0.002  1.0
  V  V7  1  0.248  0.999  0.498  1.0
  O  O8  1  0.184  0.187  0.188  1.0
  O  O9  1  0.821  0.315  0.682  1.0
  O  O10  1  0.687  0.814  0.812  1.0
  O  O11  1  0.317  0.691  0.310  1.0
  O  O12  1  0.313  0.814  0.812  1.0
  O  O13  1  0.683  0.691  0.310  1.0
  O  O14  1  0.816  0.187  0.188  1.0
  O  O15  1  0.179  0.315  0.682  1.0
  O  O16  1  0.000  0.629  0.065  1.0
  O  O17  1  0.000  0.855  0.553  1.0
  O  O18  1  0.500  0.371  0.946  1.0
  O  O19  1  0.500  0.132  0.447  1.0
[/CIF]
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