The compound described by Cs2LiNd(BO3)2 crystallizes in the orthorhombic Pbcm space group. Cs(1) is bonded in a 1-coordinate geometry to one O(1) atom. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(5) atoms. Nd(1) is bonded to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted corner-sharing NdO8 hexagonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(5) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Nd(1), and one B(2) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Nd(1), and one B(2) atom. In the third O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Nd(1), and one B(1) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Nd(1), and one B(2) atom. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Cs2LiNd(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.324
_cell_length_b   10.181
_cell_length_c   10.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   780.721
_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
  Cs  Cs0  1  0.728  0.423  0.946  1.0
  Cs  Cs1  1  0.272  0.577  0.446  1.0
  Cs  Cs2  1  0.728  0.077  0.054  1.0
  Cs  Cs3  1  0.272  0.923  0.554  1.0
  Cs  Cs4  1  0.272  0.577  0.054  1.0
  Cs  Cs5  1  0.728  0.423  0.554  1.0
  Cs  Cs6  1  0.272  0.923  0.946  1.0
  Cs  Cs7  1  0.728  0.077  0.446  1.0
  Li  Li8  1  0.556  0.162  0.750  1.0
  Li  Li9  1  0.444  0.838  0.250  1.0
  Li  Li10  1  0.556  0.338  0.250  1.0
  Li  Li11  1  0.444  0.662  0.750  1.0
  Nd  Nd12  1  0.142  0.276  0.750  1.0
  Nd  Nd13  1  0.858  0.724  0.250  1.0
  Nd  Nd14  1  0.142  0.224  0.250  1.0
  Nd  Nd15  1  0.858  0.776  0.750  1.0
  B  B16  1  0.307  0.250  0.000  1.0
  B  B17  1  0.693  0.750  0.500  1.0
  B  B18  1  0.693  0.750  0.000  1.0
  B  B19  1  0.307  0.250  0.500  1.0
  B  B20  1  0.148  0.568  0.750  1.0
  B  B21  1  0.852  0.432  0.250  1.0
  B  B22  1  0.148  0.932  0.250  1.0
  B  B23  1  0.852  0.068  0.750  1.0
  O  O24  1  0.977  0.509  0.750  1.0
  O  O25  1  0.023  0.491  0.250  1.0
  O  O26  1  0.977  0.991  0.250  1.0
  O  O27  1  0.023  0.009  0.750  1.0
  O  O28  1  0.115  0.250  0.000  1.0
  O  O29  1  0.885  0.750  0.500  1.0
  O  O30  1  0.885  0.750  0.000  1.0
  O  O31  1  0.115  0.250  0.500  1.0
  O  O32  1  0.829  0.203  0.750  1.0
  O  O33  1  0.171  0.797  0.250  1.0
  O  O34  1  0.829  0.297  0.250  1.0
  O  O35  1  0.171  0.703  0.750  1.0
  O  O36  1  0.302  0.487  0.750  1.0
  O  O37  1  0.698  0.513  0.250  1.0
  O  O38  1  0.302  0.013  0.250  1.0
  O  O39  1  0.698  0.987  0.750  1.0
  O  O40  1  0.396  0.215  0.612  1.0
  O  O41  1  0.604  0.785  0.112  1.0
  O  O42  1  0.396  0.285  0.388  1.0
  O  O43  1  0.604  0.715  0.888  1.0
  O  O44  1  0.604  0.785  0.388  1.0
  O  O45  1  0.396  0.215  0.888  1.0
  O  O46  1  0.604  0.715  0.612  1.0
  O  O47  1  0.396  0.285  0.112  1.0
[/CIF]
.
The compound described by Cs2LiNd(BO3)2 crystallizes in the orthorhombic Pbcm space group. Cs(1) is bonded in a 1-coordinate geometry to one O(1) atom. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(5) atoms. Nd(1) is bonded to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted corner-sharing NdO8 hexagonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(5) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Nd(1), and one B(2) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Nd(1), and one B(2) atom. In the third O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Nd(1), and one B(1) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Nd(1), and one B(2) atom. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Cs2LiNd(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.324
_cell_length_b   10.181
_cell_length_c   10.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   780.721
_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
  Cs  Cs0  1  0.728  0.423  0.946  1.0
  Cs  Cs1  1  0.272  0.577  0.446  1.0
  Cs  Cs2  1  0.728  0.077  0.054  1.0
  Cs  Cs3  1  0.272  0.923  0.554  1.0
  Cs  Cs4  1  0.272  0.577  0.054  1.0
  Cs  Cs5  1  0.728  0.423  0.554  1.0
  Cs  Cs6  1  0.272  0.923  0.946  1.0
  Cs  Cs7  1  0.728  0.077  0.446  1.0
  Li  Li8  1  0.556  0.162  0.750  1.0
  Li  Li9  1  0.444  0.838  0.250  1.0
  Li  Li10  1  0.556  0.338  0.250  1.0
  Li  Li11  1  0.444  0.662  0.750  1.0
  Nd  Nd12  1  0.142  0.276  0.750  1.0
  Nd  Nd13  1  0.858  0.724  0.250  1.0
  Nd  Nd14  1  0.142  0.224  0.250  1.0
  Nd  Nd15  1  0.858  0.776  0.750  1.0
  B  B16  1  0.307  0.250  0.000  1.0
  B  B17  1  0.693  0.750  0.500  1.0
  B  B18  1  0.693  0.750  0.000  1.0
  B  B19  1  0.307  0.250  0.500  1.0
  B  B20  1  0.148  0.568  0.750  1.0
  B  B21  1  0.852  0.432  0.250  1.0
  B  B22  1  0.148  0.932  0.250  1.0
  B  B23  1  0.852  0.068  0.750  1.0
  O  O24  1  0.977  0.509  0.750  1.0
  O  O25  1  0.023  0.491  0.250  1.0
  O  O26  1  0.977  0.991  0.250  1.0
  O  O27  1  0.023  0.009  0.750  1.0
  O  O28  1  0.115  0.250  0.000  1.0
  O  O29  1  0.885  0.750  0.500  1.0
  O  O30  1  0.885  0.750  0.000  1.0
  O  O31  1  0.115  0.250  0.500  1.0
  O  O32  1  0.829  0.203  0.750  1.0
  O  O33  1  0.171  0.797  0.250  1.0
  O  O34  1  0.829  0.297  0.250  1.0
  O  O35  1  0.171  0.703  0.750  1.0
  O  O36  1  0.302  0.487  0.750  1.0
  O  O37  1  0.698  0.513  0.250  1.0
  O  O38  1  0.302  0.013  0.250  1.0
  O  O39  1  0.698  0.987  0.750  1.0
  O  O40  1  0.396  0.215  0.612  1.0
  O  O41  1  0.604  0.785  0.112  1.0
  O  O42  1  0.396  0.285  0.388  1.0
  O  O43  1  0.604  0.715  0.888  1.0
  O  O44  1  0.604  0.785  0.388  1.0
  O  O45  1  0.396  0.215  0.888  1.0
  O  O46  1  0.604  0.715  0.612  1.0
  O  O47  1  0.396  0.285  0.112  1.0
[/CIF]
.