The structure described by YMoO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(3), and three equivalent O(4) atoms. In the second Y site, Y(2) is bonded to one O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Mo(1)O5 trigonal bipyramids and edges with three equivalent Mo(1)O5 trigonal bipyramids. Mo(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form MoO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Mo(1)O5 trigonal bipyramids, and  an edgeedge with one Y(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent Mo(1) atoms to form distorted OYMo3 trigonal pyramids that share corners with three equivalent O(2)YMo3 tetrahedra, corners with six equivalent O(3)Y3Mo tetrahedra, corners with three equivalent O(1)YMo3 trigonal pyramids, and edges with three equivalent O(4)Y3Mo tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Mo(1) atoms to form OYMo3 tetrahedra that share corners with six equivalent O(4)Y3Mo tetrahedra, corners with six equivalent O(1)YMo3 trigonal pyramids, and edges with three equivalent O(3)Y3Mo tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with four equivalent O(4)Y3Mo tetrahedra, corners with six equivalent O(3)Y3Mo tetrahedra, corners with four equivalent O(1)YMo3 trigonal pyramids,  an edgeedge with one O(2)YMo3 tetrahedra, and edges with three equivalent O(4)Y3Mo tetrahedra. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with two equivalent O(2)YMo3 tetrahedra, corners with four equivalent O(3)Y3Mo tetrahedra, corners with six equivalent O(4)Y3Mo tetrahedra, edges with three equivalent O(3)Y3Mo tetrahedra, and edges with two equivalent O(1)YMo3 trigonal pyramids. is represented by the CIF card [CIF]
data_YMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.291
_cell_length_b   6.291
_cell_length_c   12.517
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   428.967
_cell_formula_units_Z   6
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
  Y  Y0  1  0.667  0.333  0.235  1.0
  Y  Y1  1  0.333  0.667  0.735  1.0
  Y  Y2  1  0.667  0.333  0.735  1.0
  Y  Y3  1  0.333  0.667  0.235  1.0
  Y  Y4  1  0.000  0.000  0.770  1.0
  Y  Y5  1  0.000  0.000  0.270  1.0
  Mo  Mo6  1  0.668  0.000  0.501  1.0
  Mo  Mo7  1  0.668  0.668  0.001  1.0
  Mo  Mo8  1  0.000  0.332  0.001  1.0
  Mo  Mo9  1  0.000  0.668  0.501  1.0
  Mo  Mo10  1  0.332  0.332  0.501  1.0
  Mo  Mo11  1  0.332  0.000  0.001  1.0
  O  O12  1  0.667  0.333  0.030  1.0
  O  O13  1  0.333  0.667  0.530  1.0
  O  O14  1  0.667  0.333  0.530  1.0
  O  O15  1  0.333  0.667  0.030  1.0
  O  O16  1  0.000  0.000  0.964  1.0
  O  O17  1  0.000  0.000  0.464  1.0
  O  O18  1  0.359  0.000  0.832  1.0
  O  O19  1  0.359  0.359  0.332  1.0
  O  O20  1  0.000  0.641  0.332  1.0
  O  O21  1  0.000  0.359  0.832  1.0
  O  O22  1  0.641  0.641  0.832  1.0
  O  O23  1  0.641  0.000  0.332  1.0
  O  O24  1  0.307  0.000  0.171  1.0
  O  O25  1  0.307  0.307  0.671  1.0
  O  O26  1  0.000  0.693  0.671  1.0
  O  O27  1  0.000  0.307  0.171  1.0
  O  O28  1  0.693  0.693  0.171  1.0
  O  O29  1  0.693  0.000  0.671  1.0
[/CIF]
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The structure described by YMoO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(3), and three equivalent O(4) atoms. In the second Y site, Y(2) is bonded to one O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Mo(1)O5 trigonal bipyramids and edges with three equivalent Mo(1)O5 trigonal bipyramids. Mo(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form MoO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Mo(1)O5 trigonal bipyramids, and  an edgeedge with one Y(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent Mo(1) atoms to form distorted OYMo3 trigonal pyramids that share corners with three equivalent O(2)YMo3 tetrahedra, corners with six equivalent O(3)Y3Mo tetrahedra, corners with three equivalent O(1)YMo3 trigonal pyramids, and edges with three equivalent O(4)Y3Mo tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Mo(1) atoms to form OYMo3 tetrahedra that share corners with six equivalent O(4)Y3Mo tetrahedra, corners with six equivalent O(1)YMo3 trigonal pyramids, and edges with three equivalent O(3)Y3Mo tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with four equivalent O(4)Y3Mo tetrahedra, corners with six equivalent O(3)Y3Mo tetrahedra, corners with four equivalent O(1)YMo3 trigonal pyramids,  an edgeedge with one O(2)YMo3 tetrahedra, and edges with three equivalent O(4)Y3Mo tetrahedra. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with two equivalent O(2)YMo3 tetrahedra, corners with four equivalent O(3)Y3Mo tetrahedra, corners with six equivalent O(4)Y3Mo tetrahedra, edges with three equivalent O(3)Y3Mo tetrahedra, and edges with two equivalent O(1)YMo3 trigonal pyramids. is represented by the CIF card [CIF]
data_YMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.291
_cell_length_b   6.291
_cell_length_c   12.517
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   428.967
_cell_formula_units_Z   6
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
  Y  Y0  1  0.667  0.333  0.235  1.0
  Y  Y1  1  0.333  0.667  0.735  1.0
  Y  Y2  1  0.667  0.333  0.735  1.0
  Y  Y3  1  0.333  0.667  0.235  1.0
  Y  Y4  1  0.000  0.000  0.770  1.0
  Y  Y5  1  0.000  0.000  0.270  1.0
  Mo  Mo6  1  0.668  0.000  0.501  1.0
  Mo  Mo7  1  0.668  0.668  0.001  1.0
  Mo  Mo8  1  0.000  0.332  0.001  1.0
  Mo  Mo9  1  0.000  0.668  0.501  1.0
  Mo  Mo10  1  0.332  0.332  0.501  1.0
  Mo  Mo11  1  0.332  0.000  0.001  1.0
  O  O12  1  0.667  0.333  0.030  1.0
  O  O13  1  0.333  0.667  0.530  1.0
  O  O14  1  0.667  0.333  0.530  1.0
  O  O15  1  0.333  0.667  0.030  1.0
  O  O16  1  0.000  0.000  0.964  1.0
  O  O17  1  0.000  0.000  0.464  1.0
  O  O18  1  0.359  0.000  0.832  1.0
  O  O19  1  0.359  0.359  0.332  1.0
  O  O20  1  0.000  0.641  0.332  1.0
  O  O21  1  0.000  0.359  0.832  1.0
  O  O22  1  0.641  0.641  0.832  1.0
  O  O23  1  0.641  0.000  0.332  1.0
  O  O24  1  0.307  0.000  0.171  1.0
  O  O25  1  0.307  0.307  0.671  1.0
  O  O26  1  0.000  0.693  0.671  1.0
  O  O27  1  0.000  0.307  0.171  1.0
  O  O28  1  0.693  0.693  0.171  1.0
  O  O29  1  0.693  0.000  0.671  1.0
[/CIF]
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