The material described by Na2LuCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Lu(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted LuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Lu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to two equivalent Na(1), one Lu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Lu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Lu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Lu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.902
_cell_length_b   5.275
_cell_length_c   9.149
_cell_angle_alpha   89.375
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   333.059
_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
  Na  Na0  1  0.001  0.234  0.783  1.0
  Na  Na1  1  0.499  0.234  0.783  1.0
  Na  Na2  1  0.501  0.766  0.217  1.0
  Na  Na3  1  0.999  0.766  0.217  1.0
  Lu  Lu4  1  0.750  0.779  0.639  1.0
  Lu  Lu5  1  0.250  0.221  0.361  1.0
  P  P6  1  0.250  0.708  0.580  1.0
  P  P7  1  0.750  0.292  0.420  1.0
  C  C8  1  0.750  0.732  0.930  1.0
  C  C9  1  0.250  0.268  0.070  1.0
  O  O10  1  0.250  0.296  0.932  1.0
  O  O11  1  0.750  0.955  0.865  1.0
  O  O12  1  0.750  0.537  0.840  1.0
  O  O13  1  0.066  0.802  0.659  1.0
  O  O14  1  0.434  0.802  0.659  1.0
  O  O15  1  0.750  0.190  0.582  1.0
  O  O16  1  0.250  0.412  0.573  1.0
  O  O17  1  0.750  0.588  0.427  1.0
  O  O18  1  0.250  0.810  0.418  1.0
  O  O19  1  0.566  0.198  0.341  1.0
  O  O20  1  0.934  0.198  0.341  1.0
  O  O21  1  0.250  0.463  0.160  1.0
  O  O22  1  0.250  0.045  0.135  1.0
  O  O23  1  0.750  0.704  0.068  1.0
[/CIF]
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The material described by Na2LuCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Lu(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted LuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Lu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to two equivalent Na(1), one Lu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Lu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Lu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Lu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.902
_cell_length_b   5.275
_cell_length_c   9.149
_cell_angle_alpha   89.375
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   333.059
_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
  Na  Na0  1  0.001  0.234  0.783  1.0
  Na  Na1  1  0.499  0.234  0.783  1.0
  Na  Na2  1  0.501  0.766  0.217  1.0
  Na  Na3  1  0.999  0.766  0.217  1.0
  Lu  Lu4  1  0.750  0.779  0.639  1.0
  Lu  Lu5  1  0.250  0.221  0.361  1.0
  P  P6  1  0.250  0.708  0.580  1.0
  P  P7  1  0.750  0.292  0.420  1.0
  C  C8  1  0.750  0.732  0.930  1.0
  C  C9  1  0.250  0.268  0.070  1.0
  O  O10  1  0.250  0.296  0.932  1.0
  O  O11  1  0.750  0.955  0.865  1.0
  O  O12  1  0.750  0.537  0.840  1.0
  O  O13  1  0.066  0.802  0.659  1.0
  O  O14  1  0.434  0.802  0.659  1.0
  O  O15  1  0.750  0.190  0.582  1.0
  O  O16  1  0.250  0.412  0.573  1.0
  O  O17  1  0.750  0.588  0.427  1.0
  O  O18  1  0.250  0.810  0.418  1.0
  O  O19  1  0.566  0.198  0.341  1.0
  O  O20  1  0.934  0.198  0.341  1.0
  O  O21  1  0.250  0.463  0.160  1.0
  O  O22  1  0.250  0.045  0.135  1.0
  O  O23  1  0.750  0.704  0.068  1.0
[/CIF]
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