The compound described by Ca2BeYO5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Be(1) is bonded in a tetrahedral geometry to one O(1), one O(4), and two equivalent O(3) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ca(1), one Be(1), and one Y(1) atom. In the second O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Be(1), and one Y(1) atom. In the third O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Y(1) atoms to form distorted corner-sharing OCa4Y2 octahedra. The corner-sharing octahedral tilt angles range from 34-45°. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to three equivalent Ca(1), one Be(1), and two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_Ca2YBeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.378
_cell_length_b   7.114
_cell_length_c   9.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.319
_cell_formula_units_Z   4
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  0.588  0.524  0.826  1.0
  Ca  Ca1  1  0.412  0.476  0.174  1.0
  Ca  Ca2  1  0.088  0.476  0.674  1.0
  Ca  Ca3  1  0.412  0.024  0.174  1.0
  Ca  Ca4  1  0.912  0.524  0.326  1.0
  Ca  Ca5  1  0.588  0.976  0.826  1.0
  Ca  Ca6  1  0.912  0.976  0.326  1.0
  Ca  Ca7  1  0.088  0.024  0.674  1.0
  Y  Y8  1  0.096  0.750  0.972  1.0
  Y  Y9  1  0.904  0.250  0.028  1.0
  Y  Y10  1  0.596  0.250  0.528  1.0
  Y  Y11  1  0.404  0.750  0.472  1.0
  Be  Be12  1  0.810  0.750  0.604  1.0
  Be  Be13  1  0.190  0.250  0.396  1.0
  Be  Be14  1  0.310  0.250  0.896  1.0
  Be  Be15  1  0.690  0.750  0.104  1.0
  O  O16  1  0.869  0.750  0.777  1.0
  O  O17  1  0.131  0.250  0.223  1.0
  O  O18  1  0.369  0.250  0.723  1.0
  O  O19  1  0.631  0.750  0.277  1.0
  O  O20  1  0.326  0.750  0.723  1.0
  O  O21  1  0.674  0.250  0.277  1.0
  O  O22  1  0.826  0.250  0.777  1.0
  O  O23  1  0.174  0.750  0.223  1.0
  O  O24  1  0.686  0.558  0.567  1.0
  O  O25  1  0.314  0.442  0.433  1.0
  O  O26  1  0.186  0.442  0.933  1.0
  O  O27  1  0.314  0.058  0.433  1.0
  O  O28  1  0.814  0.558  0.067  1.0
  O  O29  1  0.686  0.942  0.567  1.0
  O  O30  1  0.814  0.942  0.067  1.0
  O  O31  1  0.186  0.058  0.933  1.0
  O  O32  1  0.032  0.750  0.510  1.0
  O  O33  1  0.968  0.250  0.490  1.0
  O  O34  1  0.532  0.250  0.990  1.0
  O  O35  1  0.468  0.750  0.010  1.0
[/CIF]
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The compound described by Ca2BeYO5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Be(1) is bonded in a tetrahedral geometry to one O(1), one O(4), and two equivalent O(3) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ca(1), one Be(1), and one Y(1) atom. In the second O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Be(1), and one Y(1) atom. In the third O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Y(1) atoms to form distorted corner-sharing OCa4Y2 octahedra. The corner-sharing octahedral tilt angles range from 34-45°. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to three equivalent Ca(1), one Be(1), and two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_Ca2YBeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.378
_cell_length_b   7.114
_cell_length_c   9.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.319
_cell_formula_units_Z   4
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  0.588  0.524  0.826  1.0
  Ca  Ca1  1  0.412  0.476  0.174  1.0
  Ca  Ca2  1  0.088  0.476  0.674  1.0
  Ca  Ca3  1  0.412  0.024  0.174  1.0
  Ca  Ca4  1  0.912  0.524  0.326  1.0
  Ca  Ca5  1  0.588  0.976  0.826  1.0
  Ca  Ca6  1  0.912  0.976  0.326  1.0
  Ca  Ca7  1  0.088  0.024  0.674  1.0
  Y  Y8  1  0.096  0.750  0.972  1.0
  Y  Y9  1  0.904  0.250  0.028  1.0
  Y  Y10  1  0.596  0.250  0.528  1.0
  Y  Y11  1  0.404  0.750  0.472  1.0
  Be  Be12  1  0.810  0.750  0.604  1.0
  Be  Be13  1  0.190  0.250  0.396  1.0
  Be  Be14  1  0.310  0.250  0.896  1.0
  Be  Be15  1  0.690  0.750  0.104  1.0
  O  O16  1  0.869  0.750  0.777  1.0
  O  O17  1  0.131  0.250  0.223  1.0
  O  O18  1  0.369  0.250  0.723  1.0
  O  O19  1  0.631  0.750  0.277  1.0
  O  O20  1  0.326  0.750  0.723  1.0
  O  O21  1  0.674  0.250  0.277  1.0
  O  O22  1  0.826  0.250  0.777  1.0
  O  O23  1  0.174  0.750  0.223  1.0
  O  O24  1  0.686  0.558  0.567  1.0
  O  O25  1  0.314  0.442  0.433  1.0
  O  O26  1  0.186  0.442  0.933  1.0
  O  O27  1  0.314  0.058  0.433  1.0
  O  O28  1  0.814  0.558  0.067  1.0
  O  O29  1  0.686  0.942  0.567  1.0
  O  O30  1  0.814  0.942  0.067  1.0
  O  O31  1  0.186  0.058  0.933  1.0
  O  O32  1  0.032  0.750  0.510  1.0
  O  O33  1  0.968  0.250  0.490  1.0
  O  O34  1  0.532  0.250  0.990  1.0
  O  O35  1  0.468  0.750  0.010  1.0
[/CIF]
.