The structure described by LiMn2(B4O7)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(4), two equivalent O(5), and two equivalent O(9) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(8) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), and two equivalent O(8) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(9) atoms. In the third B site, B(3) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(5) atoms. In the sixth B site, B(6) is bonded to one O(1), one O(10), and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Mn(1), one B(2), and one B(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one B(5) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(4) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(2), and two equivalent B(4) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one B(4), and one B(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1), one B(4), and one B(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and two equivalent B(3) atoms. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mn(2), one B(1), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(1), one B(2), and one B(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one B(6), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2(B4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.174
_cell_length_b   7.686
_cell_length_c   6.506
_cell_angle_alpha   114.271
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.882
_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  0.250  0.024  0.422  1.0
  Mn  Mn1  1  0.750  0.761  0.839  1.0
  Mn  Mn2  1  0.250  0.229  0.127  1.0
  B  B3  1  0.750  0.363  0.108  1.0
  B  B4  1  0.250  0.783  0.624  1.0
  B  B5  1  0.987  0.675  0.268  1.0
  B  B6  1  0.005  0.325  0.738  1.0
  B  B7  1  0.495  0.325  0.738  1.0
  B  B8  1  0.750  0.211  0.378  1.0
  B  B9  1  0.250  0.638  0.898  1.0
  B  B10  1  0.513  0.675  0.268  1.0
  O  O11  1  0.250  0.810  0.848  1.0
  O  O12  1  0.750  0.187  0.155  1.0
  O  O13  1  0.750  0.287  0.845  1.0
  O  O14  1  0.250  0.250  0.794  1.0
  O  O15  1  0.522  0.224  0.490  1.0
  O  O16  1  0.481  0.531  0.805  1.0
  O  O17  1  0.978  0.224  0.490  1.0
  O  O18  1  0.750  0.747  0.203  1.0
  O  O19  1  0.519  0.470  0.202  1.0
  O  O20  1  0.481  0.776  0.518  1.0
  O  O21  1  0.981  0.470  0.202  1.0
  O  O22  1  0.250  0.719  0.165  1.0
  O  O23  1  0.019  0.531  0.805  1.0
  O  O24  1  0.019  0.776  0.518  1.0
[/CIF]
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The structure described by LiMn2(B4O7)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(4), two equivalent O(5), and two equivalent O(9) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(8) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), and two equivalent O(8) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(9) atoms. In the third B site, B(3) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(5) atoms. In the sixth B site, B(6) is bonded to one O(1), one O(10), and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Mn(1), one B(2), and one B(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one B(5) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(4) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(2), and two equivalent B(4) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one B(4), and one B(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1), one B(4), and one B(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and two equivalent B(3) atoms. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mn(2), one B(1), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(1), one B(2), and one B(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one B(6), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2(B4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.174
_cell_length_b   7.686
_cell_length_c   6.506
_cell_angle_alpha   114.271
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.882
_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  0.250  0.024  0.422  1.0
  Mn  Mn1  1  0.750  0.761  0.839  1.0
  Mn  Mn2  1  0.250  0.229  0.127  1.0
  B  B3  1  0.750  0.363  0.108  1.0
  B  B4  1  0.250  0.783  0.624  1.0
  B  B5  1  0.987  0.675  0.268  1.0
  B  B6  1  0.005  0.325  0.738  1.0
  B  B7  1  0.495  0.325  0.738  1.0
  B  B8  1  0.750  0.211  0.378  1.0
  B  B9  1  0.250  0.638  0.898  1.0
  B  B10  1  0.513  0.675  0.268  1.0
  O  O11  1  0.250  0.810  0.848  1.0
  O  O12  1  0.750  0.187  0.155  1.0
  O  O13  1  0.750  0.287  0.845  1.0
  O  O14  1  0.250  0.250  0.794  1.0
  O  O15  1  0.522  0.224  0.490  1.0
  O  O16  1  0.481  0.531  0.805  1.0
  O  O17  1  0.978  0.224  0.490  1.0
  O  O18  1  0.750  0.747  0.203  1.0
  O  O19  1  0.519  0.470  0.202  1.0
  O  O20  1  0.481  0.776  0.518  1.0
  O  O21  1  0.981  0.470  0.202  1.0
  O  O22  1  0.250  0.719  0.165  1.0
  O  O23  1  0.019  0.531  0.805  1.0
  O  O24  1  0.019  0.776  0.518  1.0
[/CIF]
.