The crystal structure described by Ba2YCr3O7 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 seven inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a square co-planar geometry to one O(6), one O(9), and two equivalent O(1) atoms. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to one O(7), one O(8), and two equivalent O(1) atoms. In the third Cr site, Cr(3) is bonded to one O(7), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing CrO5 square pyramids. In the fourth Cr site, Cr(4) is bonded to one O(6), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing CrO5 square pyramids. In the fifth Cr site, Cr(5) is bonded to one O(9), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CrO5 square pyramids. In the sixth Cr site, Cr(6) is bonded to one O(8), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CrO5 square pyramids. In the seventh Cr site, Cr(1) is bonded in a square co-planar geometry to one O(6), one O(9), and two equivalent O(1) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cr(1), and one Cr(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cr(3), and one Cr(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Cr(5), and one Cr(6) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cr(3), and one Cr(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Cr(5), and one Cr(6) atom. In the sixth O site, O(6) is bonded to four equivalent Ba(1), one Cr(1), and one Cr(4) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Cr(2), and one Cr(3) atom to form a mixture of edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the eighth O site, O(8) is bonded to four equivalent Ba(2), one Cr(2), and one Cr(6) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the ninth O site, O(9) is bonded to four equivalent Ba(2), one Cr(1), and one Cr(5) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YCr3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.931
_cell_length_b   4.033
_cell_length_c   11.715
_cell_angle_alpha   90.000
_cell_angle_beta   89.998
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.727
_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  0.818  1.0
  Ba  Ba1  1  0.500  0.500  0.180  1.0
  Cr  Cr2  1  0.000  0.000  1.000  1.0
  Cr  Cr3  1  1.000  1.000  0.646  1.0
  Cr  Cr4  1  1.000  1.000  0.348  1.0
  O  O5  1  0.000  0.500  0.002  1.0
  O  O6  1  0.500  1.000  0.621  1.0
  O  O7  1  0.500  1.000  0.378  1.0
  O  O8  1  1.000  0.500  0.622  1.0
  O  O9  1  1.000  0.500  0.377  1.0
  O  O10  1  1.000  0.000  0.826  1.0
  O  O11  1  0.000  0.000  0.178  1.0
  Y  Y12  1  0.500  0.500  0.502  1.0
[/CIF]
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The crystal structure described by Ba2YCr3O7 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 seven inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a square co-planar geometry to one O(6), one O(9), and two equivalent O(1) atoms. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to one O(7), one O(8), and two equivalent O(1) atoms. In the third Cr site, Cr(3) is bonded to one O(7), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing CrO5 square pyramids. In the fourth Cr site, Cr(4) is bonded to one O(6), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing CrO5 square pyramids. In the fifth Cr site, Cr(5) is bonded to one O(9), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CrO5 square pyramids. In the sixth Cr site, Cr(6) is bonded to one O(8), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CrO5 square pyramids. In the seventh Cr site, Cr(1) is bonded in a square co-planar geometry to one O(6), one O(9), and two equivalent O(1) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cr(1), and one Cr(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cr(3), and one Cr(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Cr(5), and one Cr(6) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cr(3), and one Cr(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Cr(5), and one Cr(6) atom. In the sixth O site, O(6) is bonded to four equivalent Ba(1), one Cr(1), and one Cr(4) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Cr(2), and one Cr(3) atom to form a mixture of edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the eighth O site, O(8) is bonded to four equivalent Ba(2), one Cr(2), and one Cr(6) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the ninth O site, O(9) is bonded to four equivalent Ba(2), one Cr(1), and one Cr(5) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YCr3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.931
_cell_length_b   4.033
_cell_length_c   11.715
_cell_angle_alpha   90.000
_cell_angle_beta   89.998
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.727
_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  0.818  1.0
  Ba  Ba1  1  0.500  0.500  0.180  1.0
  Cr  Cr2  1  0.000  0.000  1.000  1.0
  Cr  Cr3  1  1.000  1.000  0.646  1.0
  Cr  Cr4  1  1.000  1.000  0.348  1.0
  O  O5  1  0.000  0.500  0.002  1.0
  O  O6  1  0.500  1.000  0.621  1.0
  O  O7  1  0.500  1.000  0.378  1.0
  O  O8  1  1.000  0.500  0.622  1.0
  O  O9  1  1.000  0.500  0.377  1.0
  O  O10  1  1.000  0.000  0.826  1.0
  O  O11  1  0.000  0.000  0.178  1.0
  Y  Y12  1  0.500  0.500  0.502  1.0
[/CIF]
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