The structure described by LiNb2(PO5)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(7) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(6), one O(8), and two equivalent O(7) atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(6), one O(8), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Nb(1)O5 trigonal bipyramids and corners with two equivalent Nb(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(4), one O(5), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Nb(1)O5 trigonal bipyramids and corners with two equivalent Nb(2)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Li(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Nb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiNb2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.872
_cell_length_b   6.463
_cell_length_c   6.576
_cell_angle_alpha   90.000
_cell_angle_beta   92.957
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.789
_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
  Li  Li0  1  0.094  0.250  0.930  1.0
  Nb  Nb1  1  0.232  0.750  0.743  1.0
  Nb  Nb2  1  0.774  0.250  0.267  1.0
  P  P3  1  0.489  0.750  0.255  1.0
  P  P4  1  0.525  0.250  0.750  1.0
  O  O5  1  0.671  0.555  0.262  1.0
  O  O6  1  0.671  0.945  0.262  1.0
  O  O7  1  0.135  0.250  0.237  1.0
  O  O8  1  0.873  0.750  0.736  1.0
  O  O9  1  0.710  0.250  0.948  1.0
  O  O10  1  0.713  0.250  0.574  1.0
  O  O11  1  0.306  0.750  0.439  1.0
  O  O12  1  0.326  0.064  0.756  1.0
  O  O13  1  0.326  0.436  0.756  1.0
  O  O14  1  0.310  0.750  0.054  1.0
[/CIF]
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The structure described by LiNb2(PO5)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(7) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(6), one O(8), and two equivalent O(7) atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(6), one O(8), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Nb(1)O5 trigonal bipyramids and corners with two equivalent Nb(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(4), one O(5), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Nb(1)O5 trigonal bipyramids and corners with two equivalent Nb(2)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Li(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Nb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiNb2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.872
_cell_length_b   6.463
_cell_length_c   6.576
_cell_angle_alpha   90.000
_cell_angle_beta   92.957
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.789
_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
  Li  Li0  1  0.094  0.250  0.930  1.0
  Nb  Nb1  1  0.232  0.750  0.743  1.0
  Nb  Nb2  1  0.774  0.250  0.267  1.0
  P  P3  1  0.489  0.750  0.255  1.0
  P  P4  1  0.525  0.250  0.750  1.0
  O  O5  1  0.671  0.555  0.262  1.0
  O  O6  1  0.671  0.945  0.262  1.0
  O  O7  1  0.135  0.250  0.237  1.0
  O  O8  1  0.873  0.750  0.736  1.0
  O  O9  1  0.710  0.250  0.948  1.0
  O  O10  1  0.713  0.250  0.574  1.0
  O  O11  1  0.306  0.750  0.439  1.0
  O  O12  1  0.326  0.064  0.756  1.0
  O  O13  1  0.326  0.436  0.756  1.0
  O  O14  1  0.310  0.750  0.054  1.0
[/CIF]
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