The material structure described by K2LiNd4Nb2O12 crystallizes in the monoclinic C2 space group. K(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(4), and three equivalent O(7) atoms. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Nb(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), two equivalent Nd(1), and one Nb(1) atom to form distorted ONd3Nb tetrahedra that share  a cornercorner with one O(3)Nd4 tetrahedra, corners with two equivalent O(1)Nd3Nb tetrahedra, corners with three equivalent O(5)Nd4 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with three equivalent O(6)Nd3Nb tetrahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Nd(1), one Nd(2), and one Nb(1) atom. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(1)Nd3Nb tetrahedra, corners with six equivalent O(6)Nd3Nb tetrahedra, edges with two equivalent O(1)Nd3Nb tetrahedra, and edges with two equivalent O(5)Nd4 tetrahedra. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Nd(1), one Nd(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(6)Nd3Nb tetrahedra, corners with six equivalent O(1)Nd3Nb tetrahedra, edges with two equivalent O(6)Nd3Nb tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra. In the sixth O site, O(6) is bonded to one Nd(2), two equivalent Nd(1), and one Nb(1) atom to form distorted ONd3Nb tetrahedra that share  a cornercorner with one O(5)Nd4 tetrahedra, corners with two equivalent O(6)Nd3Nb tetrahedra, corners with three equivalent O(3)Nd4 tetrahedra,  an edgeedge with one O(5)Nd4 tetrahedra, and edges with three equivalent O(1)Nd3Nb tetrahedra. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to three equivalent K(1), one Li(1), one Nd(2), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2LiNd4Nb2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   6.996
_cell_length_c   8.867
_cell_angle_alpha   102.734
_cell_angle_beta   90.000
_cell_angle_gamma   114.439
_symmetry_Int_Tables_number   1
_cell_volume   317.231
_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  0.099  0.243  0.482  1.0
  K  K1  1  0.856  0.757  0.518  1.0
  Li  Li2  1  0.440  0.000  0.500  1.0
  Nd  Nd3  1  0.118  0.254  0.921  1.0
  Nd  Nd4  1  0.572  0.164  0.196  1.0
  Nd  Nd5  1  0.409  0.836  0.804  1.0
  Nd  Nd6  1  0.864  0.746  0.079  1.0
  Nb  Nb7  1  0.664  0.345  0.719  1.0
  Nb  Nb8  1  0.319  0.655  0.281  1.0
  O  O9  1  0.999  0.539  0.836  1.0
  O  O10  1  0.206  0.902  0.300  1.0
  O  O11  1  0.238  0.000  0.000  1.0
  O  O12  1  0.772  0.103  0.706  1.0
  O  O13  1  0.670  0.897  0.294  1.0
  O  O14  1  0.745  0.000  0.000  1.0
  O  O15  1  0.304  0.098  0.700  1.0
  O  O16  1  0.982  0.461  0.165  1.0
  O  O17  1  0.646  0.323  0.499  1.0
  O  O18  1  0.323  0.677  0.501  1.0
  O  O19  1  0.460  0.461  0.164  1.0
  O  O20  1  0.521  0.539  0.835  1.0
[/CIF]
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The material structure described by K2LiNd4Nb2O12 crystallizes in the monoclinic C2 space group. K(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(4), and three equivalent O(7) atoms. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Nb(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), two equivalent Nd(1), and one Nb(1) atom to form distorted ONd3Nb tetrahedra that share  a cornercorner with one O(3)Nd4 tetrahedra, corners with two equivalent O(1)Nd3Nb tetrahedra, corners with three equivalent O(5)Nd4 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with three equivalent O(6)Nd3Nb tetrahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Nd(1), one Nd(2), and one Nb(1) atom. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(1)Nd3Nb tetrahedra, corners with six equivalent O(6)Nd3Nb tetrahedra, edges with two equivalent O(1)Nd3Nb tetrahedra, and edges with two equivalent O(5)Nd4 tetrahedra. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Nd(1), one Nd(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(6)Nd3Nb tetrahedra, corners with six equivalent O(1)Nd3Nb tetrahedra, edges with two equivalent O(6)Nd3Nb tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra. In the sixth O site, O(6) is bonded to one Nd(2), two equivalent Nd(1), and one Nb(1) atom to form distorted ONd3Nb tetrahedra that share  a cornercorner with one O(5)Nd4 tetrahedra, corners with two equivalent O(6)Nd3Nb tetrahedra, corners with three equivalent O(3)Nd4 tetrahedra,  an edgeedge with one O(5)Nd4 tetrahedra, and edges with three equivalent O(1)Nd3Nb tetrahedra. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to three equivalent K(1), one Li(1), one Nd(2), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2LiNd4Nb2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   6.996
_cell_length_c   8.867
_cell_angle_alpha   102.734
_cell_angle_beta   90.000
_cell_angle_gamma   114.439
_symmetry_Int_Tables_number   1
_cell_volume   317.231
_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  0.099  0.243  0.482  1.0
  K  K1  1  0.856  0.757  0.518  1.0
  Li  Li2  1  0.440  0.000  0.500  1.0
  Nd  Nd3  1  0.118  0.254  0.921  1.0
  Nd  Nd4  1  0.572  0.164  0.196  1.0
  Nd  Nd5  1  0.409  0.836  0.804  1.0
  Nd  Nd6  1  0.864  0.746  0.079  1.0
  Nb  Nb7  1  0.664  0.345  0.719  1.0
  Nb  Nb8  1  0.319  0.655  0.281  1.0
  O  O9  1  0.999  0.539  0.836  1.0
  O  O10  1  0.206  0.902  0.300  1.0
  O  O11  1  0.238  0.000  0.000  1.0
  O  O12  1  0.772  0.103  0.706  1.0
  O  O13  1  0.670  0.897  0.294  1.0
  O  O14  1  0.745  0.000  0.000  1.0
  O  O15  1  0.304  0.098  0.700  1.0
  O  O16  1  0.982  0.461  0.165  1.0
  O  O17  1  0.646  0.323  0.499  1.0
  O  O18  1  0.323  0.677  0.501  1.0
  O  O19  1  0.460  0.461  0.164  1.0
  O  O20  1  0.521  0.539  0.835  1.0
[/CIF]
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