The material described by Be2BH3O5 crystallizes in the monoclinic Cc space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BeO4 tetrahedra. In the second Be site, Be(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing BeO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a trigonal non-coplanar geometry to one Be(2), one H(2), and one H(3) atom. In the second O site, O(1) is bonded in a distorted tetrahedral geometry to one Be(1), one H(1), one H(2), and one H(3) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to one Be(1), one Be(2), and one B(1) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Be(1), one Be(2), and one B(1) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Be(1), one Be(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Be2BH3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.461
_cell_length_b   4.461
_cell_length_c   10.807
_cell_angle_alpha   88.240
_cell_angle_beta   88.240
_cell_angle_gamma   59.508
_symmetry_Int_Tables_number   1
_cell_volume   185.202
_cell_formula_units_Z   2
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
  Be  Be0  1  0.331  0.329  0.805  1.0
  Be  Be1  1  0.329  0.331  0.305  1.0
  Be  Be2  1  0.669  0.670  0.701  1.0
  Be  Be3  1  0.670  0.669  0.201  1.0
  B  B4  1  0.000  1.000  0.751  1.0
  B  B5  1  1.000  0.000  0.251  1.0
  H  H6  1  0.433  0.432  0.990  1.0
  H  H7  1  0.432  0.433  0.490  1.0
  H  H8  1  0.541  0.926  0.508  1.0
  H  H9  1  0.925  0.543  0.508  1.0
  H  H10  1  0.543  0.925  0.008  1.0
  H  H11  1  0.926  0.541  0.008  1.0
  O  O12  1  0.321  0.313  0.955  1.0
  O  O13  1  0.313  0.321  0.455  1.0
  O  O14  1  1.000  0.692  0.751  1.0
  O  O15  1  0.689  0.312  0.751  1.0
  O  O16  1  0.309  1.000  0.751  1.0
  O  O17  1  1.000  0.309  0.251  1.0
  O  O18  1  0.692  1.000  0.251  1.0
  O  O19  1  0.312  0.689  0.251  1.0
  O  O20  1  0.677  0.679  0.547  1.0
  O  O21  1  0.679  0.677  0.047  1.0
[/CIF]
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The material described by Be2BH3O5 crystallizes in the monoclinic Cc space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BeO4 tetrahedra. In the second Be site, Be(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing BeO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a trigonal non-coplanar geometry to one Be(2), one H(2), and one H(3) atom. In the second O site, O(1) is bonded in a distorted tetrahedral geometry to one Be(1), one H(1), one H(2), and one H(3) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to one Be(1), one Be(2), and one B(1) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Be(1), one Be(2), and one B(1) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Be(1), one Be(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Be2BH3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.461
_cell_length_b   4.461
_cell_length_c   10.807
_cell_angle_alpha   88.240
_cell_angle_beta   88.240
_cell_angle_gamma   59.508
_symmetry_Int_Tables_number   1
_cell_volume   185.202
_cell_formula_units_Z   2
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
  Be  Be0  1  0.331  0.329  0.805  1.0
  Be  Be1  1  0.329  0.331  0.305  1.0
  Be  Be2  1  0.669  0.670  0.701  1.0
  Be  Be3  1  0.670  0.669  0.201  1.0
  B  B4  1  0.000  1.000  0.751  1.0
  B  B5  1  1.000  0.000  0.251  1.0
  H  H6  1  0.433  0.432  0.990  1.0
  H  H7  1  0.432  0.433  0.490  1.0
  H  H8  1  0.541  0.926  0.508  1.0
  H  H9  1  0.925  0.543  0.508  1.0
  H  H10  1  0.543  0.925  0.008  1.0
  H  H11  1  0.926  0.541  0.008  1.0
  O  O12  1  0.321  0.313  0.955  1.0
  O  O13  1  0.313  0.321  0.455  1.0
  O  O14  1  1.000  0.692  0.751  1.0
  O  O15  1  0.689  0.312  0.751  1.0
  O  O16  1  0.309  1.000  0.751  1.0
  O  O17  1  1.000  0.309  0.251  1.0
  O  O18  1  0.692  1.000  0.251  1.0
  O  O19  1  0.312  0.689  0.251  1.0
  O  O20  1  0.677  0.679  0.547  1.0
  O  O21  1  0.679  0.677  0.047  1.0
[/CIF]
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