The compound described by Nd(ZnAs)3 crystallizes in the monoclinic Pm space group. Nd(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form NdAs6 octahedra that share corners with three equivalent Zn(1)As4 tetrahedra, corners with three equivalent Zn(2)As4 tetrahedra, edges with six equivalent Nd(1)As6 octahedra, edges with three equivalent Zn(1)As4 tetrahedra, and edges with three equivalent Zn(2)As4 tetrahedra. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one As(4) and three equivalent As(2) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Nd(1)As6 octahedra, corners with seven equivalent Zn(1)As4 tetrahedra, and edges with three equivalent Nd(1)As6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Zn site, Zn(2) is bonded to one As(3) and three equivalent As(1) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Nd(1)As6 octahedra, corners with seven equivalent Zn(2)As4 tetrahedra, and edges with three equivalent Nd(1)As6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the third Zn site, Zn(3) is bonded in a trigonal planar geometry to three equivalent As(3) atoms. In the fourth Zn site, Zn(4) is bonded in a trigonal planar geometry to three equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Nd(1) and three equivalent Zn(2) atoms to form distorted AsNd3Zn3 octahedra that share corners with three equivalent As(2)Nd3Zn3 octahedra, corners with three equivalent As(3)Zn5 trigonal bipyramids, edges with three equivalent As(2)Nd3Zn3 octahedra, and edges with six equivalent As(1)Nd3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second As site, As(2) is bonded to three equivalent Nd(1) and three equivalent Zn(1) atoms to form distorted AsNd3Zn3 octahedra that share corners with three equivalent As(1)Nd3Zn3 octahedra, corners with three equivalent As(4)Zn5 trigonal bipyramids, edges with three equivalent As(1)Nd3Zn3 octahedra, and edges with six equivalent As(2)Nd3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third As site, As(3) is bonded to two equivalent Zn(2) and three equivalent Zn(3) atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent As(1)Nd3Zn3 octahedra and corners with six equivalent As(3)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-78°. In the fourth As site, As(4) is bonded to two equivalent Zn(1) and three equivalent Zn(4) atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent As(2)Nd3Zn3 octahedra and corners with six equivalent As(4)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-77°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd(ZnAs)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.150
_cell_length_b   4.163
_cell_length_c   20.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.116
_symmetry_Int_Tables_number   1
_cell_volume   306.046
_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
  Nd  Nd0  1  0.012  0.002  0.500  1.0
  Nd  Nd1  1  0.012  0.002  1.000  1.0
  Zn  Zn2  1  0.351  0.338  0.131  1.0
  Zn  Zn3  1  0.687  0.666  0.869  1.0
  Zn  Zn4  1  0.687  0.666  0.631  1.0
  Zn  Zn5  1  0.351  0.338  0.369  1.0
  Zn  Zn6  1  0.214  0.387  0.750  1.0
  Zn  Zn7  1  0.611  0.605  0.250  1.0
  As  As8  1  0.349  0.334  0.588  1.0
  As  As9  1  0.682  0.670  0.412  1.0
  As  As10  1  0.682  0.670  0.088  1.0
  As  As11  1  0.349  0.334  0.912  1.0
  As  As12  1  0.539  0.725  0.750  1.0
  As  As13  1  0.275  0.267  0.250  1.0
[/CIF]
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The compound described by Nd(ZnAs)3 crystallizes in the monoclinic Pm space group. Nd(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form NdAs6 octahedra that share corners with three equivalent Zn(1)As4 tetrahedra, corners with three equivalent Zn(2)As4 tetrahedra, edges with six equivalent Nd(1)As6 octahedra, edges with three equivalent Zn(1)As4 tetrahedra, and edges with three equivalent Zn(2)As4 tetrahedra. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one As(4) and three equivalent As(2) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Nd(1)As6 octahedra, corners with seven equivalent Zn(1)As4 tetrahedra, and edges with three equivalent Nd(1)As6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Zn site, Zn(2) is bonded to one As(3) and three equivalent As(1) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Nd(1)As6 octahedra, corners with seven equivalent Zn(2)As4 tetrahedra, and edges with three equivalent Nd(1)As6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the third Zn site, Zn(3) is bonded in a trigonal planar geometry to three equivalent As(3) atoms. In the fourth Zn site, Zn(4) is bonded in a trigonal planar geometry to three equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Nd(1) and three equivalent Zn(2) atoms to form distorted AsNd3Zn3 octahedra that share corners with three equivalent As(2)Nd3Zn3 octahedra, corners with three equivalent As(3)Zn5 trigonal bipyramids, edges with three equivalent As(2)Nd3Zn3 octahedra, and edges with six equivalent As(1)Nd3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second As site, As(2) is bonded to three equivalent Nd(1) and three equivalent Zn(1) atoms to form distorted AsNd3Zn3 octahedra that share corners with three equivalent As(1)Nd3Zn3 octahedra, corners with three equivalent As(4)Zn5 trigonal bipyramids, edges with three equivalent As(1)Nd3Zn3 octahedra, and edges with six equivalent As(2)Nd3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third As site, As(3) is bonded to two equivalent Zn(2) and three equivalent Zn(3) atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent As(1)Nd3Zn3 octahedra and corners with six equivalent As(3)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-78°. In the fourth As site, As(4) is bonded to two equivalent Zn(1) and three equivalent Zn(4) atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent As(2)Nd3Zn3 octahedra and corners with six equivalent As(4)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-77°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd(ZnAs)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.150
_cell_length_b   4.163
_cell_length_c   20.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.116
_symmetry_Int_Tables_number   1
_cell_volume   306.046
_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
  Nd  Nd0  1  0.012  0.002  0.500  1.0
  Nd  Nd1  1  0.012  0.002  1.000  1.0
  Zn  Zn2  1  0.351  0.338  0.131  1.0
  Zn  Zn3  1  0.687  0.666  0.869  1.0
  Zn  Zn4  1  0.687  0.666  0.631  1.0
  Zn  Zn5  1  0.351  0.338  0.369  1.0
  Zn  Zn6  1  0.214  0.387  0.750  1.0
  Zn  Zn7  1  0.611  0.605  0.250  1.0
  As  As8  1  0.349  0.334  0.588  1.0
  As  As9  1  0.682  0.670  0.412  1.0
  As  As10  1  0.682  0.670  0.088  1.0
  As  As11  1  0.349  0.334  0.912  1.0
  As  As12  1  0.539  0.725  0.750  1.0
  As  As13  1  0.275  0.267  0.250  1.0
[/CIF]
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