The material described by NaLi2PO4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Li(1), and one P(1) atom to form distorted ONa2Li2P trigonal bipyramids that share corners with two equivalent O(1)Na2Li2P trigonal bipyramids, corners with six equivalent O(2)NaLi2P trigonal pyramids, and edges with two equivalent O(2)NaLi2P trigonal pyramids. In the second O site, O(2) is bonded to one Na(1), two equivalent Li(1), and one P(1) atom to form distorted ONaLi2P trigonal pyramids that share corners with three equivalent O(1)Na2Li2P trigonal bipyramids, corners with four equivalent O(2)NaLi2P trigonal pyramids, and  an edgeedge with one O(1)Na2Li2P trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Li(1), and one P(1) atom. is represented by the CIF file [CIF]
data_NaLi2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.992
_cell_length_b   6.946
_cell_length_c   10.123
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.029
_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
  Na  Na0  1  0.236  0.750  0.113  1.0
  Na  Na1  1  0.264  0.750  0.613  1.0
  Na  Na2  1  0.764  0.250  0.887  1.0
  Na  Na3  1  0.736  0.250  0.387  1.0
  Li  Li4  1  0.791  0.501  0.655  1.0
  Li  Li5  1  0.291  0.001  0.845  1.0
  Li  Li6  1  0.709  0.999  0.155  1.0
  Li  Li7  1  0.209  0.499  0.345  1.0
  Li  Li8  1  0.709  0.501  0.155  1.0
  Li  Li9  1  0.209  0.001  0.345  1.0
  Li  Li10  1  0.791  0.999  0.655  1.0
  Li  Li11  1  0.291  0.499  0.845  1.0
  P  P12  1  0.298  0.250  0.598  1.0
  P  P13  1  0.202  0.250  0.098  1.0
  P  P14  1  0.702  0.750  0.402  1.0
  P  P15  1  0.798  0.750  0.902  1.0
  O  O16  1  0.758  0.750  0.554  1.0
  O  O17  1  0.324  0.434  0.162  1.0
  O  O18  1  0.676  0.934  0.838  1.0
  O  O19  1  0.324  0.066  0.162  1.0
  O  O20  1  0.608  0.250  0.619  1.0
  O  O21  1  0.392  0.750  0.381  1.0
  O  O22  1  0.742  0.750  0.054  1.0
  O  O23  1  0.176  0.434  0.662  1.0
  O  O24  1  0.824  0.566  0.338  1.0
  O  O25  1  0.676  0.566  0.838  1.0
  O  O26  1  0.892  0.250  0.119  1.0
  O  O27  1  0.108  0.750  0.881  1.0
  O  O28  1  0.258  0.250  0.946  1.0
  O  O29  1  0.242  0.250  0.446  1.0
  O  O30  1  0.176  0.066  0.662  1.0
  O  O31  1  0.824  0.934  0.338  1.0
[/CIF]
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The material described by NaLi2PO4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Li(1), and one P(1) atom to form distorted ONa2Li2P trigonal bipyramids that share corners with two equivalent O(1)Na2Li2P trigonal bipyramids, corners with six equivalent O(2)NaLi2P trigonal pyramids, and edges with two equivalent O(2)NaLi2P trigonal pyramids. In the second O site, O(2) is bonded to one Na(1), two equivalent Li(1), and one P(1) atom to form distorted ONaLi2P trigonal pyramids that share corners with three equivalent O(1)Na2Li2P trigonal bipyramids, corners with four equivalent O(2)NaLi2P trigonal pyramids, and  an edgeedge with one O(1)Na2Li2P trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Li(1), and one P(1) atom. is represented by the CIF file [CIF]
data_NaLi2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.992
_cell_length_b   6.946
_cell_length_c   10.123
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.029
_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
  Na  Na0  1  0.236  0.750  0.113  1.0
  Na  Na1  1  0.264  0.750  0.613  1.0
  Na  Na2  1  0.764  0.250  0.887  1.0
  Na  Na3  1  0.736  0.250  0.387  1.0
  Li  Li4  1  0.791  0.501  0.655  1.0
  Li  Li5  1  0.291  0.001  0.845  1.0
  Li  Li6  1  0.709  0.999  0.155  1.0
  Li  Li7  1  0.209  0.499  0.345  1.0
  Li  Li8  1  0.709  0.501  0.155  1.0
  Li  Li9  1  0.209  0.001  0.345  1.0
  Li  Li10  1  0.791  0.999  0.655  1.0
  Li  Li11  1  0.291  0.499  0.845  1.0
  P  P12  1  0.298  0.250  0.598  1.0
  P  P13  1  0.202  0.250  0.098  1.0
  P  P14  1  0.702  0.750  0.402  1.0
  P  P15  1  0.798  0.750  0.902  1.0
  O  O16  1  0.758  0.750  0.554  1.0
  O  O17  1  0.324  0.434  0.162  1.0
  O  O18  1  0.676  0.934  0.838  1.0
  O  O19  1  0.324  0.066  0.162  1.0
  O  O20  1  0.608  0.250  0.619  1.0
  O  O21  1  0.392  0.750  0.381  1.0
  O  O22  1  0.742  0.750  0.054  1.0
  O  O23  1  0.176  0.434  0.662  1.0
  O  O24  1  0.824  0.566  0.338  1.0
  O  O25  1  0.676  0.566  0.838  1.0
  O  O26  1  0.892  0.250  0.119  1.0
  O  O27  1  0.108  0.750  0.881  1.0
  O  O28  1  0.258  0.250  0.946  1.0
  O  O29  1  0.242  0.250  0.446  1.0
  O  O30  1  0.176  0.066  0.662  1.0
  O  O31  1  0.824  0.934  0.338  1.0
[/CIF]
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