The compound described by HfB2O5 crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Hf(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Hf(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Hf(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Hf(1) and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Hf(1), one B(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfB2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.889
_cell_length_b   4.373
_cell_length_c   8.959
_cell_angle_alpha   89.378
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.881
_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
  Hf  Hf0  1  0.888  0.999  0.671  1.0
  Hf  Hf1  1  0.112  0.001  0.329  1.0
  Hf  Hf2  1  0.612  0.999  0.171  1.0
  Hf  Hf3  1  0.388  0.001  0.829  1.0
  B  B4  1  0.587  0.536  0.667  1.0
  B  B5  1  0.413  0.464  0.333  1.0
  B  B6  1  0.087  0.464  0.833  1.0
  B  B7  1  0.729  0.473  0.924  1.0
  B  B8  1  0.913  0.536  0.167  1.0
  B  B9  1  0.271  0.527  0.076  1.0
  B  B10  1  0.771  0.473  0.424  1.0
  B  B11  1  0.229  0.527  0.576  1.0
  O  O12  1  0.105  0.671  0.151  1.0
  O  O13  1  0.597  0.231  0.968  1.0
  O  O14  1  0.395  0.671  0.651  1.0
  O  O15  1  0.155  0.303  0.691  1.0
  O  O16  1  0.097  0.769  0.532  1.0
  O  O17  1  0.090  0.788  0.820  1.0
  O  O18  1  0.722  0.654  0.555  1.0
  O  O19  1  0.895  0.329  0.849  1.0
  O  O20  1  0.605  0.329  0.349  1.0
  O  O21  1  0.778  0.654  0.055  1.0
  O  O22  1  0.910  0.212  0.180  1.0
  O  O23  1  0.590  0.212  0.680  1.0
  O  O24  1  0.278  0.346  0.445  1.0
  O  O25  1  0.655  0.697  0.809  1.0
  O  O26  1  0.845  0.697  0.309  1.0
  O  O27  1  0.345  0.303  0.191  1.0
  O  O28  1  0.903  0.231  0.468  1.0
  O  O29  1  0.222  0.346  0.945  1.0
  O  O30  1  0.410  0.788  0.320  1.0
  O  O31  1  0.403  0.769  0.032  1.0
[/CIF]
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The compound described by HfB2O5 crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Hf(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Hf(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Hf(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Hf(1) and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Hf(1), one B(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfB2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.889
_cell_length_b   4.373
_cell_length_c   8.959
_cell_angle_alpha   89.378
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.881
_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
  Hf  Hf0  1  0.888  0.999  0.671  1.0
  Hf  Hf1  1  0.112  0.001  0.329  1.0
  Hf  Hf2  1  0.612  0.999  0.171  1.0
  Hf  Hf3  1  0.388  0.001  0.829  1.0
  B  B4  1  0.587  0.536  0.667  1.0
  B  B5  1  0.413  0.464  0.333  1.0
  B  B6  1  0.087  0.464  0.833  1.0
  B  B7  1  0.729  0.473  0.924  1.0
  B  B8  1  0.913  0.536  0.167  1.0
  B  B9  1  0.271  0.527  0.076  1.0
  B  B10  1  0.771  0.473  0.424  1.0
  B  B11  1  0.229  0.527  0.576  1.0
  O  O12  1  0.105  0.671  0.151  1.0
  O  O13  1  0.597  0.231  0.968  1.0
  O  O14  1  0.395  0.671  0.651  1.0
  O  O15  1  0.155  0.303  0.691  1.0
  O  O16  1  0.097  0.769  0.532  1.0
  O  O17  1  0.090  0.788  0.820  1.0
  O  O18  1  0.722  0.654  0.555  1.0
  O  O19  1  0.895  0.329  0.849  1.0
  O  O20  1  0.605  0.329  0.349  1.0
  O  O21  1  0.778  0.654  0.055  1.0
  O  O22  1  0.910  0.212  0.180  1.0
  O  O23  1  0.590  0.212  0.680  1.0
  O  O24  1  0.278  0.346  0.445  1.0
  O  O25  1  0.655  0.697  0.809  1.0
  O  O26  1  0.845  0.697  0.309  1.0
  O  O27  1  0.345  0.303  0.191  1.0
  O  O28  1  0.903  0.231  0.468  1.0
  O  O29  1  0.222  0.346  0.945  1.0
  O  O30  1  0.410  0.788  0.320  1.0
  O  O31  1  0.403  0.769  0.032  1.0
[/CIF]
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