The crystal structure described by Ba2ErCuZn2O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Er(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Zn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing ZnO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Er(1), and two equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Er(1), and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Zn(1) atom to form distorted OBa4ZnCu octahedra that share corners with four equivalent O(4)Ba4Cu2 octahedra, corners with five equivalent O(3)Ba4ZnCu octahedra, edges with four equivalent O(3)Ba4ZnCu octahedra, and faces with two equivalent O(4)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(4)Ba4Cu2 octahedra, corners with eight equivalent O(3)Ba4ZnCu octahedra, edges with two equivalent O(4)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4ZnCu octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ErZn2CuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.922
_cell_length_b   4.003
_cell_length_c   11.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.905
_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
  Ba  Ba0  1  0.500  0.500  0.181  1.0
  Ba  Ba1  1  0.500  0.500  0.819  1.0
  Er  Er2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.343  1.0
  Zn  Zn4  1  0.000  0.000  0.657  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.500  0.000  0.380  1.0
  O  O7  1  0.500  0.000  0.620  1.0
  O  O8  1  0.000  0.500  0.380  1.0
  O  O9  1  0.000  0.500  0.620  1.0
  O  O10  1  0.000  0.000  0.162  1.0
  O  O11  1  0.000  0.000  0.838  1.0
  O  O12  1  0.000  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Ba2ErCuZn2O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Er(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Zn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing ZnO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Er(1), and two equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Er(1), and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Zn(1) atom to form distorted OBa4ZnCu octahedra that share corners with four equivalent O(4)Ba4Cu2 octahedra, corners with five equivalent O(3)Ba4ZnCu octahedra, edges with four equivalent O(3)Ba4ZnCu octahedra, and faces with two equivalent O(4)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(4)Ba4Cu2 octahedra, corners with eight equivalent O(3)Ba4ZnCu octahedra, edges with two equivalent O(4)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4ZnCu octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ErZn2CuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.922
_cell_length_b   4.003
_cell_length_c   11.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.905
_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
  Ba  Ba0  1  0.500  0.500  0.181  1.0
  Ba  Ba1  1  0.500  0.500  0.819  1.0
  Er  Er2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.343  1.0
  Zn  Zn4  1  0.000  0.000  0.657  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.500  0.000  0.380  1.0
  O  O7  1  0.500  0.000  0.620  1.0
  O  O8  1  0.000  0.500  0.380  1.0
  O  O9  1  0.000  0.500  0.620  1.0
  O  O10  1  0.000  0.000  0.162  1.0
  O  O11  1  0.000  0.000  0.838  1.0
  O  O12  1  0.000  0.500  0.000  1.0
[/CIF]
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