The structure described by LiMn2(B4O7)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Mn(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(6), and one O(7) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form distorted corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the sixth B site, B(6) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one B(5) atom. In the third O site, O(2) is bonded to one Li(1), one B(1), one B(3), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLiB3 tetrahedra. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(4), and one B(5) atom. In the fifth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one B(3), and one B(5) atom. In the sixth O site, O(5) is bonded in a trigonal non-coplanar geometry to one B(2), one B(5), and one B(6) atom. In the seventh O site, O(6) is bonded in a 2-coordinate geometry to one Mn(1), one B(1), and one B(6) atom. is represented by the CIF file [CIF]
data_LiMn2(B4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.186
_cell_length_b   6.653
_cell_length_c   6.653
_cell_angle_alpha   115.626
_cell_angle_beta   89.659
_cell_angle_gamma   89.659
_symmetry_Int_Tables_number   1
_cell_volume   206.953
_cell_formula_units_Z   1
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  0.500  0.063  0.937  1.0
  Mn  Mn1  1  0.773  0.665  0.665  1.0
  Mn  Mn2  1  0.227  0.335  0.335  1.0
  B  B3  1  0.758  0.353  0.116  1.0
  B  B4  1  0.242  0.884  0.647  1.0
  B  B5  1  0.000  0.725  0.275  1.0
  B  B6  1  0.000  0.280  0.720  1.0
  B  B7  1  0.500  0.287  0.713  1.0
  B  B8  1  0.751  0.104  0.341  1.0
  B  B9  1  0.249  0.659  0.896  1.0
  B  B10  1  0.500  0.722  0.278  1.0
  O  O11  1  0.236  0.858  0.854  1.0
  O  O12  1  0.764  0.146  0.142  1.0
  O  O13  1  0.746  0.237  0.821  1.0
  O  O14  1  0.254  0.179  0.763  1.0
  O  O15  1  0.522  0.196  0.471  1.0
  O  O16  1  0.478  0.529  0.804  1.0
  O  O17  1  0.976  0.185  0.477  1.0
  O  O18  1  0.748  0.828  0.235  1.0
  O  O19  1  0.525  0.478  0.193  1.0
  O  O20  1  0.475  0.807  0.522  1.0
  O  O21  1  0.981  0.482  0.184  1.0
  O  O22  1  0.252  0.765  0.172  1.0
  O  O23  1  0.024  0.523  0.815  1.0
  O  O24  1  0.019  0.816  0.518  1.0
[/CIF]
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The structure described by LiMn2(B4O7)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Mn(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(6), and one O(7) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form distorted corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the sixth B site, B(6) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one B(5) atom. In the third O site, O(2) is bonded to one Li(1), one B(1), one B(3), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLiB3 tetrahedra. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(4), and one B(5) atom. In the fifth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one B(3), and one B(5) atom. In the sixth O site, O(5) is bonded in a trigonal non-coplanar geometry to one B(2), one B(5), and one B(6) atom. In the seventh O site, O(6) is bonded in a 2-coordinate geometry to one Mn(1), one B(1), and one B(6) atom. is represented by the CIF file [CIF]
data_LiMn2(B4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.186
_cell_length_b   6.653
_cell_length_c   6.653
_cell_angle_alpha   115.626
_cell_angle_beta   89.659
_cell_angle_gamma   89.659
_symmetry_Int_Tables_number   1
_cell_volume   206.953
_cell_formula_units_Z   1
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  0.500  0.063  0.937  1.0
  Mn  Mn1  1  0.773  0.665  0.665  1.0
  Mn  Mn2  1  0.227  0.335  0.335  1.0
  B  B3  1  0.758  0.353  0.116  1.0
  B  B4  1  0.242  0.884  0.647  1.0
  B  B5  1  0.000  0.725  0.275  1.0
  B  B6  1  0.000  0.280  0.720  1.0
  B  B7  1  0.500  0.287  0.713  1.0
  B  B8  1  0.751  0.104  0.341  1.0
  B  B9  1  0.249  0.659  0.896  1.0
  B  B10  1  0.500  0.722  0.278  1.0
  O  O11  1  0.236  0.858  0.854  1.0
  O  O12  1  0.764  0.146  0.142  1.0
  O  O13  1  0.746  0.237  0.821  1.0
  O  O14  1  0.254  0.179  0.763  1.0
  O  O15  1  0.522  0.196  0.471  1.0
  O  O16  1  0.478  0.529  0.804  1.0
  O  O17  1  0.976  0.185  0.477  1.0
  O  O18  1  0.748  0.828  0.235  1.0
  O  O19  1  0.525  0.478  0.193  1.0
  O  O20  1  0.475  0.807  0.522  1.0
  O  O21  1  0.981  0.482  0.184  1.0
  O  O22  1  0.252  0.765  0.172  1.0
  O  O23  1  0.024  0.523  0.815  1.0
  O  O24  1  0.019  0.816  0.518  1.0
[/CIF]
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