The material structure described by LiNd2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded to two equivalent H(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedra are not tilted. Nd(1) is bonded in a 9-coordinate geometry to two equivalent H(1), two equivalent O(1), and five equivalent O(2) atoms. H(1) is bonded in a distorted linear geometry to two equivalent Li(1) and four equivalent Nd(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent Nd(1) atoms to form distorted OLi2Nd4 octahedra that share corners with two equivalent O(1)Li2Nd4 octahedra, corners with twelve equivalent O(2)LiNd5 octahedra, edges with two equivalent O(1)Li2Nd4 octahedra, and faces with four equivalent O(2)LiNd5 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to one Li(1) and five equivalent Nd(1) atoms to form distorted OLiNd5 octahedra that share corners with five equivalent O(2)LiNd5 octahedra, corners with six equivalent O(1)Li2Nd4 octahedra, edges with eight equivalent O(2)LiNd5 octahedra, and faces with two equivalent O(1)Li2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. is represented by the CIF file [CIF]
data_LiNd2HO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.847
_cell_length_b   6.847
_cell_length_c   6.847
_cell_angle_alpha   150.344
_cell_angle_beta   148.508
_cell_angle_gamma   43.803
_symmetry_Int_Tables_number   1
_cell_volume   82.749
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.364  0.364  0.000  1.0
  Nd  Nd2  1  0.636  0.636  0.000  1.0
  H  H3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.824  0.824  0.000  1.0
  O  O6  1  0.176  0.176  0.000  1.0
[/CIF]
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The material structure described by LiNd2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded to two equivalent H(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedra are not tilted. Nd(1) is bonded in a 9-coordinate geometry to two equivalent H(1), two equivalent O(1), and five equivalent O(2) atoms. H(1) is bonded in a distorted linear geometry to two equivalent Li(1) and four equivalent Nd(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent Nd(1) atoms to form distorted OLi2Nd4 octahedra that share corners with two equivalent O(1)Li2Nd4 octahedra, corners with twelve equivalent O(2)LiNd5 octahedra, edges with two equivalent O(1)Li2Nd4 octahedra, and faces with four equivalent O(2)LiNd5 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to one Li(1) and five equivalent Nd(1) atoms to form distorted OLiNd5 octahedra that share corners with five equivalent O(2)LiNd5 octahedra, corners with six equivalent O(1)Li2Nd4 octahedra, edges with eight equivalent O(2)LiNd5 octahedra, and faces with two equivalent O(1)Li2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. is represented by the CIF file [CIF]
data_LiNd2HO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.847
_cell_length_b   6.847
_cell_length_c   6.847
_cell_angle_alpha   150.344
_cell_angle_beta   148.508
_cell_angle_gamma   43.803
_symmetry_Int_Tables_number   1
_cell_volume   82.749
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.364  0.364  0.000  1.0
  Nd  Nd2  1  0.636  0.636  0.000  1.0
  H  H3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.824  0.824  0.000  1.0
  O  O6  1  0.176  0.176  0.000  1.0
[/CIF]
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