The compound described by LiMn2(B4O7)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(2) and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent B(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(3) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one B(2) and two equivalent B(3) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(2), one B(1), and one B(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one B(2), and one B(3) atom to form a mixture of distorted corner and edge-sharing OLiMnB2 trigonal pyramids. is represented by the CIF card [CIF]
data_LiMn2(B4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   6.487
_cell_length_c   6.487
_cell_angle_alpha   115.932
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.807
_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  0.546  0.546  1.0
  Mn  Mn1  1  0.750  0.796  0.796  1.0
  Mn  Mn2  1  0.250  0.208  0.208  1.0
  B  B3  1  0.750  0.331  0.093  1.0
  B  B4  1  0.250  0.920  0.673  1.0
  B  B5  1  0.996  0.707  0.288  1.0
  B  B6  1  0.996  0.288  0.707  1.0
  B  B7  1  0.504  0.288  0.707  1.0
  B  B8  1  0.750  0.093  0.331  1.0
  B  B9  1  0.250  0.673  0.920  1.0
  B  B10  1  0.504  0.707  0.288  1.0
  O  O11  1  0.250  0.885  0.885  1.0
  O  O12  1  0.750  0.110  0.110  1.0
  O  O13  1  0.750  0.241  0.814  1.0
  O  O14  1  0.250  0.183  0.756  1.0
  O  O15  1  0.526  0.188  0.462  1.0
  O  O16  1  0.474  0.538  0.805  1.0
  O  O17  1  0.974  0.188  0.462  1.0
  O  O18  1  0.750  0.814  0.241  1.0
  O  O19  1  0.526  0.462  0.188  1.0
  O  O20  1  0.474  0.805  0.538  1.0
  O  O21  1  0.974  0.462  0.188  1.0
  O  O22  1  0.250  0.756  0.183  1.0
  O  O23  1  0.026  0.538  0.805  1.0
  O  O24  1  0.026  0.805  0.538  1.0
[/CIF]
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The compound described by LiMn2(B4O7)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(2) and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent B(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(3) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one B(2) and two equivalent B(3) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(2), one B(1), and one B(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one B(2), and one B(3) atom to form a mixture of distorted corner and edge-sharing OLiMnB2 trigonal pyramids. is represented by the CIF card [CIF]
data_LiMn2(B4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   6.487
_cell_length_c   6.487
_cell_angle_alpha   115.932
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.807
_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  0.546  0.546  1.0
  Mn  Mn1  1  0.750  0.796  0.796  1.0
  Mn  Mn2  1  0.250  0.208  0.208  1.0
  B  B3  1  0.750  0.331  0.093  1.0
  B  B4  1  0.250  0.920  0.673  1.0
  B  B5  1  0.996  0.707  0.288  1.0
  B  B6  1  0.996  0.288  0.707  1.0
  B  B7  1  0.504  0.288  0.707  1.0
  B  B8  1  0.750  0.093  0.331  1.0
  B  B9  1  0.250  0.673  0.920  1.0
  B  B10  1  0.504  0.707  0.288  1.0
  O  O11  1  0.250  0.885  0.885  1.0
  O  O12  1  0.750  0.110  0.110  1.0
  O  O13  1  0.750  0.241  0.814  1.0
  O  O14  1  0.250  0.183  0.756  1.0
  O  O15  1  0.526  0.188  0.462  1.0
  O  O16  1  0.474  0.538  0.805  1.0
  O  O17  1  0.974  0.188  0.462  1.0
  O  O18  1  0.750  0.814  0.241  1.0
  O  O19  1  0.526  0.462  0.188  1.0
  O  O20  1  0.474  0.805  0.538  1.0
  O  O21  1  0.974  0.462  0.188  1.0
  O  O22  1  0.250  0.756  0.183  1.0
  O  O23  1  0.026  0.538  0.805  1.0
  O  O24  1  0.026  0.805  0.538  1.0
[/CIF]
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