The crystal structure described by CaNd3Cr4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cr site, Cr(2) is bonded in a tetrahedral geometry to four equivalent O(3) atoms. In the third Cr site, Cr(3) is bonded in a tetrahedral geometry to four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Nd(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Nd(2), and one Cr(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNd3Cr4O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.423
_cell_length_b   7.423
_cell_length_c   6.405
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   352.912
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.000  0.500  0.748  1.0
  Nd  Nd3  1  0.500  0.000  0.252  1.0
  Cr  Cr4  1  0.500  0.000  0.747  1.0
  Cr  Cr5  1  0.000  0.500  0.253  1.0
  Cr  Cr6  1  0.000  0.000  0.500  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.321  0.000  0.922  1.0
  O  O9  1  0.818  0.500  0.419  1.0
  O  O10  1  0.000  0.181  0.669  1.0
  O  O11  1  0.500  0.677  0.160  1.0
  O  O12  1  0.000  0.819  0.669  1.0
  O  O13  1  0.500  0.323  0.160  1.0
  O  O14  1  0.679  0.000  0.922  1.0
  O  O15  1  0.182  0.500  0.419  1.0
  O  O16  1  0.181  0.000  0.331  1.0
  O  O17  1  0.677  0.500  0.840  1.0
  O  O18  1  0.500  0.818  0.581  1.0
  O  O19  1  0.000  0.321  0.078  1.0
  O  O20  1  0.500  0.182  0.581  1.0
  O  O21  1  0.000  0.679  0.078  1.0
  O  O22  1  0.819  0.000  0.331  1.0
  O  O23  1  0.323  0.500  0.840  1.0
[/CIF]
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The crystal structure described by CaNd3Cr4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cr site, Cr(2) is bonded in a tetrahedral geometry to four equivalent O(3) atoms. In the third Cr site, Cr(3) is bonded in a tetrahedral geometry to four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Nd(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Nd(2), and one Cr(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNd3Cr4O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.423
_cell_length_b   7.423
_cell_length_c   6.405
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   352.912
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.000  0.500  0.748  1.0
  Nd  Nd3  1  0.500  0.000  0.252  1.0
  Cr  Cr4  1  0.500  0.000  0.747  1.0
  Cr  Cr5  1  0.000  0.500  0.253  1.0
  Cr  Cr6  1  0.000  0.000  0.500  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.321  0.000  0.922  1.0
  O  O9  1  0.818  0.500  0.419  1.0
  O  O10  1  0.000  0.181  0.669  1.0
  O  O11  1  0.500  0.677  0.160  1.0
  O  O12  1  0.000  0.819  0.669  1.0
  O  O13  1  0.500  0.323  0.160  1.0
  O  O14  1  0.679  0.000  0.922  1.0
  O  O15  1  0.182  0.500  0.419  1.0
  O  O16  1  0.181  0.000  0.331  1.0
  O  O17  1  0.677  0.500  0.840  1.0
  O  O18  1  0.500  0.818  0.581  1.0
  O  O19  1  0.000  0.321  0.078  1.0
  O  O20  1  0.500  0.182  0.581  1.0
  O  O21  1  0.000  0.679  0.078  1.0
  O  O22  1  0.819  0.000  0.331  1.0
  O  O23  1  0.323  0.500  0.840  1.0
[/CIF]
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