The material described by Li3BeCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Be(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. Be(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form BeO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Be(1)O4 tetrahedra and corners with three equivalent Li(3)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Be(1), and one C(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Be(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(3), one Be(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted corner-sharing OLi3P tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Be(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3BePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.845
_cell_length_b   4.790
_cell_length_c   8.155
_cell_angle_alpha   89.868
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.343
_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
  Li  Li0  1  0.519  0.948  0.020  1.0
  Li  Li1  1  0.226  0.577  0.819  1.0
  Li  Li2  1  0.393  0.543  0.461  1.0
  Li  Li3  1  0.893  0.457  0.539  1.0
  Li  Li4  1  0.726  0.423  0.181  1.0
  Li  Li5  1  0.019  0.052  0.980  1.0
  Be  Be6  1  0.689  0.984  0.699  1.0
  Be  Be7  1  0.189  0.016  0.301  1.0
  P  P8  1  0.258  0.040  0.654  1.0
  P  P9  1  0.758  0.960  0.346  1.0
  C  C10  1  0.733  0.495  0.851  1.0
  C  C11  1  0.233  0.505  0.149  1.0
  O  O12  1  0.689  0.618  0.986  1.0
  O  O13  1  0.758  0.221  0.849  1.0
  O  O14  1  0.102  0.917  0.767  1.0
  O  O15  1  0.457  0.955  0.737  1.0
  O  O16  1  0.757  0.640  0.718  1.0
  O  O17  1  0.237  0.357  0.632  1.0
  O  O18  1  0.254  0.904  0.479  1.0
  O  O19  1  0.754  0.096  0.521  1.0
  O  O20  1  0.737  0.643  0.368  1.0
  O  O21  1  0.257  0.360  0.282  1.0
  O  O22  1  0.957  0.045  0.263  1.0
  O  O23  1  0.602  0.083  0.233  1.0
  O  O24  1  0.258  0.779  0.151  1.0
  O  O25  1  0.189  0.382  0.014  1.0
[/CIF]
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The material described by Li3BeCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Be(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. Be(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form BeO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Be(1)O4 tetrahedra and corners with three equivalent Li(3)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Be(1), and one C(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Be(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(3), one Be(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted corner-sharing OLi3P tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Be(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3BePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.845
_cell_length_b   4.790
_cell_length_c   8.155
_cell_angle_alpha   89.868
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.343
_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
  Li  Li0  1  0.519  0.948  0.020  1.0
  Li  Li1  1  0.226  0.577  0.819  1.0
  Li  Li2  1  0.393  0.543  0.461  1.0
  Li  Li3  1  0.893  0.457  0.539  1.0
  Li  Li4  1  0.726  0.423  0.181  1.0
  Li  Li5  1  0.019  0.052  0.980  1.0
  Be  Be6  1  0.689  0.984  0.699  1.0
  Be  Be7  1  0.189  0.016  0.301  1.0
  P  P8  1  0.258  0.040  0.654  1.0
  P  P9  1  0.758  0.960  0.346  1.0
  C  C10  1  0.733  0.495  0.851  1.0
  C  C11  1  0.233  0.505  0.149  1.0
  O  O12  1  0.689  0.618  0.986  1.0
  O  O13  1  0.758  0.221  0.849  1.0
  O  O14  1  0.102  0.917  0.767  1.0
  O  O15  1  0.457  0.955  0.737  1.0
  O  O16  1  0.757  0.640  0.718  1.0
  O  O17  1  0.237  0.357  0.632  1.0
  O  O18  1  0.254  0.904  0.479  1.0
  O  O19  1  0.754  0.096  0.521  1.0
  O  O20  1  0.737  0.643  0.368  1.0
  O  O21  1  0.257  0.360  0.282  1.0
  O  O22  1  0.957  0.045  0.263  1.0
  O  O23  1  0.602  0.083  0.233  1.0
  O  O24  1  0.258  0.779  0.151  1.0
  O  O25  1  0.189  0.382  0.014  1.0
[/CIF]
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