The crystal structure described by Ba2YMn3O7 crystallizes in the orthorhombic Fmm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), two equivalent O(8), and two equivalent O(9) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to one O(6), one O(8), and two equivalent O(1) atoms. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to one O(7), one O(9), and two equivalent O(1) atoms. In the third Mn site, Mn(3) is bonded to one O(8), two equivalent O(3), and two equivalent O(5) atoms to form distorted corner-sharing MnO5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing MnO5 trigonal bipyramids. In the fifth Mn site, Mn(5) is bonded to one O(7), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing MnO5 square pyramids. In the sixth Mn site, Mn(6) is bonded to one O(9), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO5 square pyramids. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Mn(3), and one Mn(6) atom. In the second O site, O(6) is bonded to four equivalent Ba(1), one Mn(1), and one Mn(4) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(7) is bonded to four equivalent Ba(1), one Mn(2), and one Mn(5) atom to form a mixture of face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(8) is bonded to four equivalent Ba(2), one Mn(1), and one Mn(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the fifth O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(4), and one Mn(5) atom. In the seventh O site, O(9) is bonded to four equivalent Ba(2), one Mn(2), and one Mn(6) atom to form a mixture of face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the eighth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Mn(3), and one Mn(6) atom. In the ninth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(4), and one Mn(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMn3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.913
_cell_length_b   4.080
_cell_length_c   11.889
_cell_angle_alpha   90.000
_cell_angle_beta   89.997
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   189.775
_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  0.820  1.0
  Ba  Ba1  1  0.500  0.500  0.178  1.0
  Mn  Mn2  1  1.000  0.000  1.000  1.0
  Mn  Mn3  1  0.000  1.000  0.346  1.0
  Mn  Mn4  1  1.000  0.000  0.654  1.0
  O  O5  1  1.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.618  1.0
  O  O7  1  0.500  0.000  0.382  1.0
  O  O8  1  1.000  0.500  0.620  1.0
  O  O9  1  1.000  0.500  0.380  1.0
  O  O10  1  0.000  0.000  0.832  1.0
  O  O11  1  1.000  0.000  0.168  1.0
  Y  Y12  1  0.500  0.500  0.501  1.0
[/CIF]
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The crystal structure described by Ba2YMn3O7 crystallizes in the orthorhombic Fmm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), two equivalent O(8), and two equivalent O(9) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to one O(6), one O(8), and two equivalent O(1) atoms. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to one O(7), one O(9), and two equivalent O(1) atoms. In the third Mn site, Mn(3) is bonded to one O(8), two equivalent O(3), and two equivalent O(5) atoms to form distorted corner-sharing MnO5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing MnO5 trigonal bipyramids. In the fifth Mn site, Mn(5) is bonded to one O(7), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing MnO5 square pyramids. In the sixth Mn site, Mn(6) is bonded to one O(9), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO5 square pyramids. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Mn(3), and one Mn(6) atom. In the second O site, O(6) is bonded to four equivalent Ba(1), one Mn(1), and one Mn(4) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(7) is bonded to four equivalent Ba(1), one Mn(2), and one Mn(5) atom to form a mixture of face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(8) is bonded to four equivalent Ba(2), one Mn(1), and one Mn(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the fifth O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(4), and one Mn(5) atom. In the seventh O site, O(9) is bonded to four equivalent Ba(2), one Mn(2), and one Mn(6) atom to form a mixture of face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the eighth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Mn(3), and one Mn(6) atom. In the ninth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(4), and one Mn(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMn3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.913
_cell_length_b   4.080
_cell_length_c   11.889
_cell_angle_alpha   90.000
_cell_angle_beta   89.997
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   189.775
_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  0.820  1.0
  Ba  Ba1  1  0.500  0.500  0.178  1.0
  Mn  Mn2  1  1.000  0.000  1.000  1.0
  Mn  Mn3  1  0.000  1.000  0.346  1.0
  Mn  Mn4  1  1.000  0.000  0.654  1.0
  O  O5  1  1.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.618  1.0
  O  O7  1  0.500  0.000  0.382  1.0
  O  O8  1  1.000  0.500  0.620  1.0
  O  O9  1  1.000  0.500  0.380  1.0
  O  O10  1  0.000  0.000  0.832  1.0
  O  O11  1  1.000  0.000  0.168  1.0
  Y  Y12  1  0.500  0.500  0.501  1.0
[/CIF]
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