The material structure described by Ca8(DySe4)3 crystallizes in the tetragonal P-4m2 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Se(3), one Se(6), two equivalent Se(2), and two equivalent Se(5) atoms to form CaSe6 octahedra that share corners with five equivalent Ca(1)Se6 octahedra, edges with two equivalent Ca(3)Se6 octahedra, edges with two equivalent Dy(1)Se6 octahedra, edges with four equivalent Ca(2)Se6 octahedra, and edges with four equivalent Ca(4)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Ca site, Ca(2) is bonded to one Se(2), one Se(5), two equivalent Se(4), and two equivalent Se(6) atoms to form CaSe6 octahedra that share  a cornercorner with one Ca(3)Se6 octahedra,  a cornercorner with one Dy(1)Se6 octahedra, corners with four equivalent Ca(2)Se6 octahedra, edges with four equivalent Ca(1)Se6 octahedra, edges with four equivalent Ca(2)Se6 octahedra, and edges with four equivalent Ca(4)Se6 octahedra. The corner-sharing octahedra are not tilted. In the third Ca site, Ca(3) is bonded to one Se(2), one Se(7), two equivalent Se(1), and two equivalent Se(3) atoms to form CaSe6 octahedra that share  a cornercorner with one Ca(2)Se6 octahedra,  a cornercorner with one Dy(1)Se6 octahedra, corners with four equivalent Ca(3)Se6 octahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Ca(4)Se6 octahedra, edges with two equivalent Dy(2)Se6 octahedra, and edges with four equivalent Dy(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth Ca site, Ca(4) is bonded to one Se(1), one Se(4), two equivalent Se(2), and two equivalent Se(5) atoms to form CaSe6 octahedra that share  a cornercorner with one Dy(2)Se6 octahedra, corners with five equivalent Ca(4)Se6 octahedra, edges with two equivalent Ca(3)Se6 octahedra, edges with two equivalent Dy(1)Se6 octahedra, edges with four equivalent Ca(1)Se6 octahedra, and edges with four equivalent Ca(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to one Se(5), one Se(7), two equivalent Se(1), and two equivalent Se(3) atoms to form DySe6 octahedra that share  a cornercorner with one Ca(2)Se6 octahedra,  a cornercorner with one Ca(3)Se6 octahedra, corners with four equivalent Dy(1)Se6 octahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Ca(4)Se6 octahedra, edges with two equivalent Dy(2)Se6 octahedra, and edges with four equivalent Ca(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Dy site, Dy(2) is bonded to two equivalent Se(1) and four equivalent Se(7) atoms to form DySe6 octahedra that share corners with two equivalent Ca(4)Se6 octahedra, corners with four equivalent Dy(2)Se6 octahedra, edges with four equivalent Ca(3)Se6 octahedra, and edges with four equivalent Dy(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ca(4), two equivalent Ca(3), one Dy(2), and two equivalent Dy(1) atoms to form SeCa3Dy3 octahedra that share  a cornercorner with one Se(4)Ca6 octahedra, corners with five equivalent Se(1)Ca3Dy3 octahedra, edges with two equivalent Se(5)Ca5Dy octahedra, edges with two equivalent Se(2)Ca6 octahedra, and edges with four equivalent Se(3)Ca3Dy2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second Se site, Se(2) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Ca(4) atoms to form SeCa6 octahedra that share  a cornercorner with one Se(5)Ca5Dy octahedra, corners with four equivalent Se(2)Ca6 octahedra, edges with two equivalent Se(1)Ca3Dy3 octahedra, edges with two equivalent Se(4)Ca6 octahedra, edges with two equivalent Se(6)Ca6 octahedra, edges with four equivalent Se(5)Ca5Dy octahedra, and edges with two equivalent Se(3)Ca3Dy2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the third Se site, Se(3) is bonded to one Ca(1), two equivalent Ca(3), and two equivalent Dy(1) atoms to form SeCa3Dy2 square pyramids that share  a cornercorner with one Se(6)Ca6 octahedra, corners with four equivalent Se(3)Ca3Dy2 square pyramids, edges with two equivalent Se(5)Ca5Dy octahedra, edges with two equivalent Se(2)Ca6 octahedra, and edges with four equivalent Se(1)Ca3Dy3 octahedra. The corner-sharing octahedra are not tilted. In the fourth Se site, Se(4) is bonded to two equivalent Ca(4) and four equivalent Ca(2) atoms to form SeCa6 octahedra that share corners with two equivalent Se(1)Ca3Dy3 octahedra, corners with four equivalent Se(4)Ca6 octahedra, edges with four equivalent Se(5)Ca5Dy octahedra, edges with four equivalent Se(2)Ca6 octahedra, and edges with four equivalent Se(6)Ca6 octahedra. The corner-sharing octahedra are not tilted. In the fifth Se site, Se(5) is bonded to one Ca(2), two equivalent Ca(1), two equivalent Ca(4), and one Dy(1) atom to form SeCa5Dy octahedra that share  a cornercorner with one Se(2)Ca6 octahedra, corners with four equivalent Se(5)Ca5Dy octahedra, edges with two equivalent Se(1)Ca3Dy3 octahedra, edges with two equivalent Se(4)Ca6 octahedra, edges with two equivalent Se(6)Ca6 octahedra, edges with four equivalent Se(2)Ca6 octahedra, and edges with two equivalent Se(3)Ca3Dy2 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth Se site, Se(6) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form SeCa6 octahedra that share corners with four equivalent Se(6)Ca6 octahedra, corners with two equivalent Se(3)Ca3Dy2 square pyramids, edges with four equivalent Se(5)Ca5Dy octahedra, edges with four equivalent Se(2)Ca6 octahedra, and edges with four equivalent Se(4)Ca6 octahedra. The corner-sharing octahedra are not tilted. In the seventh Se site, Se(7) is bonded in a square co-planar geometry to one Ca(3), one Dy(1), and two equivalent Dy(2) atoms. is represented by the CIF card [CIF]
data_Ca8(DySe4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   5.875
_cell_length_c   17.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   612.740
_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  0.000  0.000  0.332  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.668  1.0
  Ca  Ca3  1  0.000  0.500  0.839  1.0
  Ca  Ca4  1  0.500  0.000  0.161  1.0
  Ca  Ca5  1  0.500  0.500  0.334  1.0
  Ca  Ca6  1  0.500  0.000  0.500  1.0
  Ca  Ca7  1  0.500  0.500  0.666  1.0
  Dy  Dy8  1  0.000  0.500  0.159  1.0
  Dy  Dy9  1  0.500  0.500  0.000  1.0
  Dy  Dy10  1  0.500  0.000  0.841  1.0
  Se  Se11  1  0.500  0.500  0.164  1.0
  Se  Se12  1  0.500  0.000  0.332  1.0
  Se  Se13  1  0.000  0.000  0.169  1.0
  Se  Se14  1  0.500  0.500  0.500  1.0
  Se  Se15  1  0.500  0.000  0.672  1.0
  Se  Se16  1  0.000  0.500  0.328  1.0
  Se  Se17  1  0.000  0.000  0.500  1.0
  Se  Se18  1  0.500  0.500  0.836  1.0
  Se  Se19  1  0.500  0.000  0.997  1.0
  Se  Se20  1  0.000  0.500  0.668  1.0
  Se  Se21  1  0.000  0.000  0.831  1.0
  Se  Se22  1  0.000  0.500  0.003  1.0
[/CIF]
.
The material structure described by Ca8(DySe4)3 crystallizes in the tetragonal P-4m2 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Se(3), one Se(6), two equivalent Se(2), and two equivalent Se(5) atoms to form CaSe6 octahedra that share corners with five equivalent Ca(1)Se6 octahedra, edges with two equivalent Ca(3)Se6 octahedra, edges with two equivalent Dy(1)Se6 octahedra, edges with four equivalent Ca(2)Se6 octahedra, and edges with four equivalent Ca(4)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Ca site, Ca(2) is bonded to one Se(2), one Se(5), two equivalent Se(4), and two equivalent Se(6) atoms to form CaSe6 octahedra that share  a cornercorner with one Ca(3)Se6 octahedra,  a cornercorner with one Dy(1)Se6 octahedra, corners with four equivalent Ca(2)Se6 octahedra, edges with four equivalent Ca(1)Se6 octahedra, edges with four equivalent Ca(2)Se6 octahedra, and edges with four equivalent Ca(4)Se6 octahedra. The corner-sharing octahedra are not tilted. In the third Ca site, Ca(3) is bonded to one Se(2), one Se(7), two equivalent Se(1), and two equivalent Se(3) atoms to form CaSe6 octahedra that share  a cornercorner with one Ca(2)Se6 octahedra,  a cornercorner with one Dy(1)Se6 octahedra, corners with four equivalent Ca(3)Se6 octahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Ca(4)Se6 octahedra, edges with two equivalent Dy(2)Se6 octahedra, and edges with four equivalent Dy(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth Ca site, Ca(4) is bonded to one Se(1), one Se(4), two equivalent Se(2), and two equivalent Se(5) atoms to form CaSe6 octahedra that share  a cornercorner with one Dy(2)Se6 octahedra, corners with five equivalent Ca(4)Se6 octahedra, edges with two equivalent Ca(3)Se6 octahedra, edges with two equivalent Dy(1)Se6 octahedra, edges with four equivalent Ca(1)Se6 octahedra, and edges with four equivalent Ca(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to one Se(5), one Se(7), two equivalent Se(1), and two equivalent Se(3) atoms to form DySe6 octahedra that share  a cornercorner with one Ca(2)Se6 octahedra,  a cornercorner with one Ca(3)Se6 octahedra, corners with four equivalent Dy(1)Se6 octahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Ca(4)Se6 octahedra, edges with two equivalent Dy(2)Se6 octahedra, and edges with four equivalent Ca(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Dy site, Dy(2) is bonded to two equivalent Se(1) and four equivalent Se(7) atoms to form DySe6 octahedra that share corners with two equivalent Ca(4)Se6 octahedra, corners with four equivalent Dy(2)Se6 octahedra, edges with four equivalent Ca(3)Se6 octahedra, and edges with four equivalent Dy(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ca(4), two equivalent Ca(3), one Dy(2), and two equivalent Dy(1) atoms to form SeCa3Dy3 octahedra that share  a cornercorner with one Se(4)Ca6 octahedra, corners with five equivalent Se(1)Ca3Dy3 octahedra, edges with two equivalent Se(5)Ca5Dy octahedra, edges with two equivalent Se(2)Ca6 octahedra, and edges with four equivalent Se(3)Ca3Dy2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second Se site, Se(2) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Ca(4) atoms to form SeCa6 octahedra that share  a cornercorner with one Se(5)Ca5Dy octahedra, corners with four equivalent Se(2)Ca6 octahedra, edges with two equivalent Se(1)Ca3Dy3 octahedra, edges with two equivalent Se(4)Ca6 octahedra, edges with two equivalent Se(6)Ca6 octahedra, edges with four equivalent Se(5)Ca5Dy octahedra, and edges with two equivalent Se(3)Ca3Dy2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the third Se site, Se(3) is bonded to one Ca(1), two equivalent Ca(3), and two equivalent Dy(1) atoms to form SeCa3Dy2 square pyramids that share  a cornercorner with one Se(6)Ca6 octahedra, corners with four equivalent Se(3)Ca3Dy2 square pyramids, edges with two equivalent Se(5)Ca5Dy octahedra, edges with two equivalent Se(2)Ca6 octahedra, and edges with four equivalent Se(1)Ca3Dy3 octahedra. The corner-sharing octahedra are not tilted. In the fourth Se site, Se(4) is bonded to two equivalent Ca(4) and four equivalent Ca(2) atoms to form SeCa6 octahedra that share corners with two equivalent Se(1)Ca3Dy3 octahedra, corners with four equivalent Se(4)Ca6 octahedra, edges with four equivalent Se(5)Ca5Dy octahedra, edges with four equivalent Se(2)Ca6 octahedra, and edges with four equivalent Se(6)Ca6 octahedra. The corner-sharing octahedra are not tilted. In the fifth Se site, Se(5) is bonded to one Ca(2), two equivalent Ca(1), two equivalent Ca(4), and one Dy(1) atom to form SeCa5Dy octahedra that share  a cornercorner with one Se(2)Ca6 octahedra, corners with four equivalent Se(5)Ca5Dy octahedra, edges with two equivalent Se(1)Ca3Dy3 octahedra, edges with two equivalent Se(4)Ca6 octahedra, edges with two equivalent Se(6)Ca6 octahedra, edges with four equivalent Se(2)Ca6 octahedra, and edges with two equivalent Se(3)Ca3Dy2 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth Se site, Se(6) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form SeCa6 octahedra that share corners with four equivalent Se(6)Ca6 octahedra, corners with two equivalent Se(3)Ca3Dy2 square pyramids, edges with four equivalent Se(5)Ca5Dy octahedra, edges with four equivalent Se(2)Ca6 octahedra, and edges with four equivalent Se(4)Ca6 octahedra. The corner-sharing octahedra are not tilted. In the seventh Se site, Se(7) is bonded in a square co-planar geometry to one Ca(3), one Dy(1), and two equivalent Dy(2) atoms. is represented by the CIF card [CIF]
data_Ca8(DySe4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   5.875
_cell_length_c   17.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   612.740
_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  0.000  0.000  0.332  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.668  1.0
  Ca  Ca3  1  0.000  0.500  0.839  1.0
  Ca  Ca4  1  0.500  0.000  0.161  1.0
  Ca  Ca5  1  0.500  0.500  0.334  1.0
  Ca  Ca6  1  0.500  0.000  0.500  1.0
  Ca  Ca7  1  0.500  0.500  0.666  1.0
  Dy  Dy8  1  0.000  0.500  0.159  1.0
  Dy  Dy9  1  0.500  0.500  0.000  1.0
  Dy  Dy10  1  0.500  0.000  0.841  1.0
  Se  Se11  1  0.500  0.500  0.164  1.0
  Se  Se12  1  0.500  0.000  0.332  1.0
  Se  Se13  1  0.000  0.000  0.169  1.0
  Se  Se14  1  0.500  0.500  0.500  1.0
  Se  Se15  1  0.500  0.000  0.672  1.0
  Se  Se16  1  0.000  0.500  0.328  1.0
  Se  Se17  1  0.000  0.000  0.500  1.0
  Se  Se18  1  0.500  0.500  0.836  1.0
  Se  Se19  1  0.500  0.000  0.997  1.0
  Se  Se20  1  0.000  0.500  0.668  1.0
  Se  Se21  1  0.000  0.000  0.831  1.0
  Se  Se22  1  0.000  0.500  0.003  1.0
[/CIF]
.