The compound described by LiBePO5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. Be(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BeO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent Be(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Be(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(1) atom. is represented by the CIF card [CIF]
data_LiBePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.785
_cell_length_b   7.853
_cell_length_c   9.804
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   368.375
_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
  Li  Li0  1  0.762  0.292  0.316  1.0
  Li  Li1  1  0.262  0.708  0.684  1.0
  Li  Li2  1  0.262  0.792  0.184  1.0
  Li  Li3  1  0.762  0.208  0.816  1.0
  Be  Be4  1  0.257  0.392  0.854  1.0
  Be  Be5  1  0.757  0.608  0.146  1.0
  Be  Be6  1  0.757  0.892  0.646  1.0
  Be  Be7  1  0.257  0.108  0.354  1.0
  P  P8  1  0.255  0.401  0.157  1.0
  P  P9  1  0.755  0.599  0.843  1.0
  P  P10  1  0.755  0.901  0.343  1.0
  P  P11  1  0.255  0.099  0.657  1.0
  O  O12  1  0.211  0.335  0.011  1.0
  O  O13  1  0.711  0.665  0.989  1.0
  O  O14  1  0.711  0.835  0.489  1.0
  O  O15  1  0.211  0.165  0.511  1.0
  O  O16  1  0.151  0.232  0.760  1.0
  O  O17  1  0.651  0.768  0.240  1.0
  O  O18  1  0.651  0.732  0.740  1.0
  O  O19  1  0.151  0.268  0.260  1.0
  O  O20  1  0.568  0.440  0.185  1.0
  O  O21  1  0.068  0.560  0.815  1.0
  O  O22  1  0.068  0.940  0.315  1.0
  O  O23  1  0.568  0.060  0.685  1.0
  O  O24  1  0.585  0.432  0.822  1.0
  O  O25  1  0.085  0.568  0.178  1.0
  O  O26  1  0.085  0.932  0.678  1.0
  O  O27  1  0.585  0.068  0.322  1.0
  O  O28  1  0.744  0.414  0.496  1.0
  O  O29  1  0.244  0.586  0.504  1.0
  O  O30  1  0.244  0.914  0.004  1.0
  O  O31  1  0.744  0.086  0.996  1.0
[/CIF]
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The compound described by LiBePO5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. Be(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BeO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent Be(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Be(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(1) atom. is represented by the CIF card [CIF]
data_LiBePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.785
_cell_length_b   7.853
_cell_length_c   9.804
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   368.375
_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
  Li  Li0  1  0.762  0.292  0.316  1.0
  Li  Li1  1  0.262  0.708  0.684  1.0
  Li  Li2  1  0.262  0.792  0.184  1.0
  Li  Li3  1  0.762  0.208  0.816  1.0
  Be  Be4  1  0.257  0.392  0.854  1.0
  Be  Be5  1  0.757  0.608  0.146  1.0
  Be  Be6  1  0.757  0.892  0.646  1.0
  Be  Be7  1  0.257  0.108  0.354  1.0
  P  P8  1  0.255  0.401  0.157  1.0
  P  P9  1  0.755  0.599  0.843  1.0
  P  P10  1  0.755  0.901  0.343  1.0
  P  P11  1  0.255  0.099  0.657  1.0
  O  O12  1  0.211  0.335  0.011  1.0
  O  O13  1  0.711  0.665  0.989  1.0
  O  O14  1  0.711  0.835  0.489  1.0
  O  O15  1  0.211  0.165  0.511  1.0
  O  O16  1  0.151  0.232  0.760  1.0
  O  O17  1  0.651  0.768  0.240  1.0
  O  O18  1  0.651  0.732  0.740  1.0
  O  O19  1  0.151  0.268  0.260  1.0
  O  O20  1  0.568  0.440  0.185  1.0
  O  O21  1  0.068  0.560  0.815  1.0
  O  O22  1  0.068  0.940  0.315  1.0
  O  O23  1  0.568  0.060  0.685  1.0
  O  O24  1  0.585  0.432  0.822  1.0
  O  O25  1  0.085  0.568  0.178  1.0
  O  O26  1  0.085  0.932  0.678  1.0
  O  O27  1  0.585  0.068  0.322  1.0
  O  O28  1  0.744  0.414  0.496  1.0
  O  O29  1  0.244  0.586  0.504  1.0
  O  O30  1  0.244  0.914  0.004  1.0
  O  O31  1  0.744  0.086  0.996  1.0
[/CIF]
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