The compound described by LiYbP4O12 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. Yb(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Yb(1), and one P(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Yb(1) and one P(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Yb(1), and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiYb(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.059
_cell_length_b   9.059
_cell_length_c   9.870
_cell_angle_alpha   57.097
_cell_angle_beta   57.097
_cell_angle_gamma   46.663
_symmetry_Int_Tables_number   1
_cell_volume   474.978
_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
  Li  Li0  1  0.295  0.705  0.750  1.0
  Li  Li1  1  0.705  0.295  0.250  1.0
  Yb  Yb2  1  0.205  0.795  0.250  1.0
  Yb  Yb3  1  0.795  0.205  0.750  1.0
  P  P4  1  0.691  0.586  0.885  1.0
  P  P5  1  0.704  0.005  0.193  1.0
  P  P6  1  0.995  0.296  0.307  1.0
  P  P7  1  0.005  0.704  0.693  1.0
  P  P8  1  0.296  0.995  0.807  1.0
  P  P9  1  0.414  0.309  0.615  1.0
  P  P10  1  0.586  0.691  0.385  1.0
  P  P11  1  0.309  0.414  0.115  1.0
  O  O12  1  0.985  0.768  0.525  1.0
  O  O13  1  0.530  0.786  0.772  1.0
  O  O14  1  0.174  0.333  0.154  1.0
  O  O15  1  0.214  0.470  0.728  1.0
  O  O16  1  0.560  0.577  0.570  1.0
  O  O17  1  0.470  0.214  0.228  1.0
  O  O18  1  0.596  0.177  0.685  1.0
  O  O19  1  0.404  0.823  0.315  1.0
  O  O20  1  0.333  0.174  0.654  1.0
  O  O21  1  0.016  0.841  0.724  1.0
  O  O22  1  0.440  0.423  0.430  1.0
  O  O23  1  0.786  0.530  0.272  1.0
  O  O24  1  0.667  0.826  0.346  1.0
  O  O25  1  0.768  0.985  0.025  1.0
  O  O26  1  0.159  0.984  0.776  1.0
  O  O27  1  0.826  0.667  0.846  1.0
  O  O28  1  0.577  0.560  0.070  1.0
  O  O29  1  0.177  0.596  0.185  1.0
  O  O30  1  0.984  0.159  0.276  1.0
  O  O31  1  0.015  0.232  0.475  1.0
  O  O32  1  0.823  0.404  0.815  1.0
  O  O33  1  0.841  0.016  0.224  1.0
  O  O34  1  0.232  0.015  0.975  1.0
  O  O35  1  0.423  0.440  0.930  1.0
[/CIF]
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The compound described by LiYbP4O12 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. Yb(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Yb(1), and one P(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Yb(1) and one P(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Yb(1), and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiYb(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.059
_cell_length_b   9.059
_cell_length_c   9.870
_cell_angle_alpha   57.097
_cell_angle_beta   57.097
_cell_angle_gamma   46.663
_symmetry_Int_Tables_number   1
_cell_volume   474.978
_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
  Li  Li0  1  0.295  0.705  0.750  1.0
  Li  Li1  1  0.705  0.295  0.250  1.0
  Yb  Yb2  1  0.205  0.795  0.250  1.0
  Yb  Yb3  1  0.795  0.205  0.750  1.0
  P  P4  1  0.691  0.586  0.885  1.0
  P  P5  1  0.704  0.005  0.193  1.0
  P  P6  1  0.995  0.296  0.307  1.0
  P  P7  1  0.005  0.704  0.693  1.0
  P  P8  1  0.296  0.995  0.807  1.0
  P  P9  1  0.414  0.309  0.615  1.0
  P  P10  1  0.586  0.691  0.385  1.0
  P  P11  1  0.309  0.414  0.115  1.0
  O  O12  1  0.985  0.768  0.525  1.0
  O  O13  1  0.530  0.786  0.772  1.0
  O  O14  1  0.174  0.333  0.154  1.0
  O  O15  1  0.214  0.470  0.728  1.0
  O  O16  1  0.560  0.577  0.570  1.0
  O  O17  1  0.470  0.214  0.228  1.0
  O  O18  1  0.596  0.177  0.685  1.0
  O  O19  1  0.404  0.823  0.315  1.0
  O  O20  1  0.333  0.174  0.654  1.0
  O  O21  1  0.016  0.841  0.724  1.0
  O  O22  1  0.440  0.423  0.430  1.0
  O  O23  1  0.786  0.530  0.272  1.0
  O  O24  1  0.667  0.826  0.346  1.0
  O  O25  1  0.768  0.985  0.025  1.0
  O  O26  1  0.159  0.984  0.776  1.0
  O  O27  1  0.826  0.667  0.846  1.0
  O  O28  1  0.577  0.560  0.070  1.0
  O  O29  1  0.177  0.596  0.185  1.0
  O  O30  1  0.984  0.159  0.276  1.0
  O  O31  1  0.015  0.232  0.475  1.0
  O  O32  1  0.823  0.404  0.815  1.0
  O  O33  1  0.841  0.016  0.224  1.0
  O  O34  1  0.232  0.015  0.975  1.0
  O  O35  1  0.423  0.440  0.930  1.0
[/CIF]
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