The material structure described by BaErMn2O5 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(2)O5 square pyramids, and faces with four equivalent Mn(1)O5 trigonal bipyramids. Er(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted MnO5 trigonal bipyramids that share corners with five equivalent Mn(2)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Mn site, Mn(2) is bonded to one O(2) and four equivalent O(1) atoms to form MnO5 square pyramids that share corners with five equivalent Mn(1)O5 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two 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), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaErMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.967
_cell_length_b   3.967
_cell_length_c   7.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   123.023
_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  0.000  0.000  0.000  1.0
  Er  Er1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.732  1.0
  Mn  Mn3  1  0.500  0.500  0.268  1.0
  O  O4  1  0.000  0.500  0.322  1.0
  O  O5  1  0.500  1.000  0.322  1.0
  O  O6  1  0.000  0.500  0.678  1.0
  O  O7  1  0.500  1.000  0.678  1.0
  O  O8  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by BaErMn2O5 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(2)O5 square pyramids, and faces with four equivalent Mn(1)O5 trigonal bipyramids. Er(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted MnO5 trigonal bipyramids that share corners with five equivalent Mn(2)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Mn site, Mn(2) is bonded to one O(2) and four equivalent O(1) atoms to form MnO5 square pyramids that share corners with five equivalent Mn(1)O5 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two 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), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaErMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.967
_cell_length_b   3.967
_cell_length_c   7.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   123.023
_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  0.000  0.000  0.000  1.0
  Er  Er1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.732  1.0
  Mn  Mn3  1  0.500  0.500  0.268  1.0
  O  O4  1  0.000  0.500  0.322  1.0
  O  O5  1  0.500  1.000  0.322  1.0
  O  O6  1  0.000  0.500  0.678  1.0
  O  O7  1  0.500  1.000  0.678  1.0
  O  O8  1  0.500  0.500  0.000  1.0
[/CIF]
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