The structure described by K3LuB2(PO7)2 crystallizes in the trigonal R-3 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted octahedral geometry to six equivalent O(3) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. Lu(1) is bonded to six equivalent O(1) atoms to form LuO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one B(1) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(2), one Lu(1), and one P(1) atom. In the third O site, O(2) is bonded in a single-bond geometry to one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3LuB2(PO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.032
_cell_length_b   13.032
_cell_length_c   13.032
_cell_angle_alpha   24.944
_cell_angle_beta   24.944
_cell_angle_gamma   24.944
_symmetry_Int_Tables_number   1
_cell_volume   346.290
_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
  K  K0  1  0.500  0.500  0.500  1.0
  K  K1  1  0.399  0.399  0.399  1.0
  K  K2  1  0.601  0.601  0.601  1.0
  Lu  Lu3  1  0.000  0.000  0.000  1.0
  B  B4  1  0.114  0.114  0.114  1.0
  B  B5  1  0.886  0.886  0.886  1.0
  P  P6  1  0.712  0.712  0.712  1.0
  P  P7  1  0.288  0.288  0.288  1.0
  O  O8  1  0.842  0.858  0.399  1.0
  O  O9  1  0.858  0.399  0.842  1.0
  O  O10  1  0.399  0.842  0.858  1.0
  O  O11  1  0.158  0.142  0.601  1.0
  O  O12  1  0.142  0.601  0.158  1.0
  O  O13  1  0.601  0.158  0.142  1.0
  O  O14  1  0.754  0.754  0.754  1.0
  O  O15  1  0.246  0.246  0.246  1.0
  O  O16  1  0.183  0.845  0.318  1.0
  O  O17  1  0.845  0.318  0.183  1.0
  O  O18  1  0.318  0.183  0.845  1.0
  O  O19  1  0.817  0.155  0.682  1.0
  O  O20  1  0.155  0.682  0.817  1.0
  O  O21  1  0.682  0.817  0.155  1.0
[/CIF]
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The structure described by K3LuB2(PO7)2 crystallizes in the trigonal R-3 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted octahedral geometry to six equivalent O(3) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. Lu(1) is bonded to six equivalent O(1) atoms to form LuO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one B(1) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(2), one Lu(1), and one P(1) atom. In the third O site, O(2) is bonded in a single-bond geometry to one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3LuB2(PO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.032
_cell_length_b   13.032
_cell_length_c   13.032
_cell_angle_alpha   24.944
_cell_angle_beta   24.944
_cell_angle_gamma   24.944
_symmetry_Int_Tables_number   1
_cell_volume   346.290
_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
  K  K0  1  0.500  0.500  0.500  1.0
  K  K1  1  0.399  0.399  0.399  1.0
  K  K2  1  0.601  0.601  0.601  1.0
  Lu  Lu3  1  0.000  0.000  0.000  1.0
  B  B4  1  0.114  0.114  0.114  1.0
  B  B5  1  0.886  0.886  0.886  1.0
  P  P6  1  0.712  0.712  0.712  1.0
  P  P7  1  0.288  0.288  0.288  1.0
  O  O8  1  0.842  0.858  0.399  1.0
  O  O9  1  0.858  0.399  0.842  1.0
  O  O10  1  0.399  0.842  0.858  1.0
  O  O11  1  0.158  0.142  0.601  1.0
  O  O12  1  0.142  0.601  0.158  1.0
  O  O13  1  0.601  0.158  0.142  1.0
  O  O14  1  0.754  0.754  0.754  1.0
  O  O15  1  0.246  0.246  0.246  1.0
  O  O16  1  0.183  0.845  0.318  1.0
  O  O17  1  0.845  0.318  0.183  1.0
  O  O18  1  0.318  0.183  0.845  1.0
  O  O19  1  0.817  0.155  0.682  1.0
  O  O20  1  0.155  0.682  0.817  1.0
  O  O21  1  0.682  0.817  0.155  1.0
[/CIF]
.