The material structure described by Li2MnBAsO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Mn(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one B(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one As(1) atom. is represented by the CIF card [CIF]
data_Li2MnBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   5.168
_cell_length_c   8.761
_cell_angle_alpha   86.776
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.130
_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  0.481  0.773  0.804  1.0
  Li  Li1  1  0.019  0.773  0.804  1.0
  Li  Li2  1  0.519  0.227  0.196  1.0
  Li  Li3  1  0.981  0.227  0.196  1.0
  Mn  Mn4  1  0.250  0.212  0.675  1.0
  Mn  Mn5  1  0.750  0.788  0.325  1.0
  B  B6  1  0.250  0.268  0.946  1.0
  B  B7  1  0.750  0.732  0.054  1.0
  As  As8  1  0.750  0.284  0.571  1.0
  As  As9  1  0.250  0.716  0.429  1.0
  O  O10  1  0.750  0.704  0.905  1.0
  O  O11  1  0.250  0.030  0.874  1.0
  O  O12  1  0.250  0.469  0.829  1.0
  O  O13  1  0.952  0.185  0.689  1.0
  O  O14  1  0.548  0.185  0.689  1.0
  O  O15  1  0.250  0.854  0.602  1.0
  O  O16  1  0.750  0.614  0.530  1.0
  O  O17  1  0.250  0.386  0.470  1.0
  O  O18  1  0.750  0.146  0.398  1.0
  O  O19  1  0.452  0.815  0.311  1.0
  O  O20  1  0.048  0.815  0.311  1.0
  O  O21  1  0.750  0.531  0.171  1.0
  O  O22  1  0.750  0.970  0.126  1.0
  O  O23  1  0.250  0.296  0.095  1.0
[/CIF]
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The material structure described by Li2MnBAsO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Mn(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one B(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one As(1) atom. is represented by the CIF card [CIF]
data_Li2MnBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   5.168
_cell_length_c   8.761
_cell_angle_alpha   86.776
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.130
_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  0.481  0.773  0.804  1.0
  Li  Li1  1  0.019  0.773  0.804  1.0
  Li  Li2  1  0.519  0.227  0.196  1.0
  Li  Li3  1  0.981  0.227  0.196  1.0
  Mn  Mn4  1  0.250  0.212  0.675  1.0
  Mn  Mn5  1  0.750  0.788  0.325  1.0
  B  B6  1  0.250  0.268  0.946  1.0
  B  B7  1  0.750  0.732  0.054  1.0
  As  As8  1  0.750  0.284  0.571  1.0
  As  As9  1  0.250  0.716  0.429  1.0
  O  O10  1  0.750  0.704  0.905  1.0
  O  O11  1  0.250  0.030  0.874  1.0
  O  O12  1  0.250  0.469  0.829  1.0
  O  O13  1  0.952  0.185  0.689  1.0
  O  O14  1  0.548  0.185  0.689  1.0
  O  O15  1  0.250  0.854  0.602  1.0
  O  O16  1  0.750  0.614  0.530  1.0
  O  O17  1  0.250  0.386  0.470  1.0
  O  O18  1  0.750  0.146  0.398  1.0
  O  O19  1  0.452  0.815  0.311  1.0
  O  O20  1  0.048  0.815  0.311  1.0
  O  O21  1  0.750  0.531  0.171  1.0
  O  O22  1  0.750  0.970  0.126  1.0
  O  O23  1  0.250  0.296  0.095  1.0
[/CIF]
.