data_Li4Mn3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   9.15
_cell_length_c   10.9
_cell_angle_alpha   90.0
_cell_angle_beta   117.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3(BO3)4
_chemical_formula_sum   'Li8 Mn6 B8 O24'
_cell_volume   473.06
_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  0.4  0.16  0.37  1.0
  Li  Li1  1  0.25  0.31  0.13  1.0
  Li  Li2  1  0.53  0.93  0.46  1.0
  Li  Li3  1  0.45  0.77  0.69  1.0
  Li  Li4  1  0.9  0.99  0.53  1.0
  Li  Li5  1  0.75  0.84  0.29  1.0
  Li  Li6  1  0.95  0.38  0.53  1.0
  Li  Li7  1  0.03  0.22  0.61  1.0
  Mn  Mn8  1  0.64  0.24  0.21  1.0
  Mn  Mn9  1  0.48  0.25  0.14  1.0
  Mn  Mn10  1  0.19  0.59  0.66  1.0
  Mn  Mn11  1  0.14  0.9  0.05  1.0
  Mn  Mn12  1  0.98  0.9  0.99  1.0
  Mn  Mn13  1  0.69  0.56  0.5  1.0
  B  B14  1  0.31  0.22  0.97  1.0
  B  B15  1  0.49  0.3  0.29  1.0
  B  B16  1  0.52  0.69  0.55  1.0
  B  B17  1  0.33  0.79  0.53  1.0
  B  B18  1  0.98  0.85  0.13  1.0
  B  B19  1  0.81  0.92  0.13  1.0
  B  B20  1  0.82  0.36  0.37  1.0
  B  B21  1  0.02  0.46  0.71  1.0
  O  O22  1  0.96  0.16  0.02  1.0
  O  O23  1  0.66  0.43  0.98  1.0
  O  O24  1  0.27  0.86  0.65  1.0
  O  O25  1  0.02  0.95  0.12  1.0
  O  O26  1  0.82  0.54  0.25  1.0
  O  O27  1  0.11  0.63  0.19  1.0
  O  O28  1  0.76  0.01  0.38  1.0
  O  O29  1  0.61  0.38  0.79  1.0
  O  O30  1  0.85  0.12  0.48  1.0
  O  O31  1  0.81  0.34  0.69  1.0
  O  O32  1  0.96  0.74  0.62  1.0
  O  O33  1  0.18  0.91  0.84  1.0
  O  O34  1  0.16  0.72  0.82  1.0
  O  O35  1  0.46  0.99  0.17  1.0
  O  O36  1  0.77  0.29  0.8  1.0
  O  O37  1  0.52  0.2  0.96  1.0
  O  O38  1  0.32  0.6  0.1  1.0
  O  O39  1  0.61  0.52  0.35  1.0
  O  O40  1  0.26  0.14  0.53  1.0
  O  O41  1  0.35  0.03  0.32  1.0
  O  O42  1  0.31  0.81  0.53  1.0
  O  O43  1  0.11  0.76  0.95  1.0
  O  O44  1  0.68  0.23  0.68  1.0
  O  O45  1  0.46  0.41  0.78  1.0

data_Li4Mn3(BO3)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.34
_cell_length_b   9.15
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   92.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3(BO3)4
_chemical_formula_sum   'Li8 Mn6 B8 O24'
_cell_volume   473.06
_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  0.03  0.84  0.63  1.0
  Li  Li1  1  0.07  0.07  0.54  1.0
  Li  Li2  1  0.12  0.69  0.87  1.0
  Li  Li3  1  0.38  0.01  0.47  1.0
  Li  Li4  1  0.42  0.78  0.39  1.0
  Li  Li5  1  0.42  0.62  0.47  1.0
  Li  Li6  1  0.47  0.16  0.71  1.0
  Li  Li7  1  0.76  0.23  0.31  1.0
  Mn  Mn8  1  0.09  0.1  0.95  1.0
  Mn  Mn9  1  0.19  0.44  0.5  1.0
  Mn  Mn10  1  0.33  0.75  0.86  1.0
  Mn  Mn11  1  0.43  0.76  0.79  1.0
  Mn  Mn12  1  0.53  0.41  0.34  1.0
  Mn  Mn13  1  0.99  0.1  0.01  1.0
  B  B14  1  0.2  0.7  0.71  1.0
  B  B15  1  0.32  0.54  0.29  1.0
  B  B16  1  0.34  0.78  0.03  1.0
  B  B17  1  0.45  0.64  0.63  1.0
  B  B18  1  0.69  0.08  0.87  1.0
  B  B19  1  0.79  0.21  0.47  1.0
  B  B20  1  0.86  0.15  0.87  1.0
  B  B21  1  0.97  0.31  0.45  1.0
  O  O22  1  0.03  0.97  0.68  1.0
  O  O23  1  0.13  0.66  0.31  1.0
  O  O24  1  0.16  0.24  0.05  1.0
  O  O25  1  0.22  0.4  0.9  1.0
  O  O26  1  0.26  0.48  0.65  1.0
  O  O27  1  0.28  0.01  0.83  1.0
  O  O28  1  0.33  0.26  0.38  1.0
  O  O29  1  0.34  0.09  0.16  1.0
  O  O30  1  0.34  0.28  0.18  1.0
  O  O31  1  0.37  0.88  0.52  1.0
  O  O32  1  0.38  0.99  0.62  1.0
  O  O33  1  0.56  0.8  0.04  1.0
  O  O34  1  0.56  0.46  0.75  1.0
  O  O35  1  0.63  0.14  0.35  1.0
  O  O36  1  0.68  0.59  0.22  1.0
  O  O37  1  0.68  0.57  0.02  1.0
  O  O38  1  0.73  0.86  0.47  1.0
  O  O39  1  0.79  0.19  0.47  1.0
  O  O40  1  0.82  0.62  0.21  1.0
  O  O41  1  0.9  0.05  0.88  1.0
  O  O42  1  0.92  0.37  0.81  1.0
  O  O43  1  0.94  0.84  0.98  1.0
  O  O44  1  0.97  0.71  0.2  1.0
  O  O45  1  0.99  0.77  0.32  1.0

Li Li Li Li Li Li Li Li Mn Mn Mn Mn Mn Mn B B B B B B B B O O O O O O O O O O O O O O O O O O O O O O O O
Li4Mn3(BO3)4 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one B(2), one O(19), and one O(20) atom. The Li(1)-B(2) bond length is 1.75 Å. The Li(1)-O(19) bond length is 2.26 Å. The Li(1)-O(20) bond length is 1.27 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Mn(2), one B(2), and one O(1) atom. The Li(2)-Mn(2) bond length is 1.27 Å. The Li(2)-B(2) bond length is 1.56 Å. The Li(2)-O(1) bond length is 2.05 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(20), one O(21), and one O(7) atom. The Li(3)-O(20) bond length is 1.65 Å. The Li(3)-O(21) bond length is 1.98 Å. The Li(3)-O(7) bond length is 1.95 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one Mn(3), one B(3), one O(13), and one O(3) atom. The Li(4)-Mn(3) bond length is 2.12 Å. The Li(4)-B(3) bond length is 1.90 Å. The Li(4)-O(13) bond length is 2.61 Å. The Li(4)-O(3) bond length is 1.15 Å. In the fifth Li site, Li(5) is bonded in a 2-coordinate geometry to one O(7) and one O(9) atom. The Li(5)-O(7) bond length is 1.46 Å. The Li(5)-O(9) bond length is 1.27 Å. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one B(6), one O(14), and one O(7) atom. The Li(6)-B(6) bond length is 2.09 Å. The Li(6)-O(14) bond length is 2.05 Å. The Li(6)-O(7) bond length is 1.82 Å. In the seventh Li site, Li(7) is bonded in a 2-coordinate geometry to one B(7) and one B(8) atom. The Li(7)-B(7) bond length is 1.53 Å. The Li(7)-B(8) bond length is 1.93 Å. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one O(10), one O(19), one O(23), and one O(9) atom. The Li(8)-O(10) bond length is 1.98 Å. The Li(8)-O(19) bond length is 1.95 Å. The Li(8)-O(23) bond length is 2.33 Å. The Li(8)-O(9) bond length is 1.65 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mn(2) and one B(2) atom. The Mn(1)-Mn(2) bond length is 0.84 Å. The Mn(1)-B(2) bond length is 1.50 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), one B(1), and one B(2) atom. The Mn(2)-B(1) bond length is 1.70 Å. The Mn(2)-B(2) bond length is 1.60 Å. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one Li(4), one B(8), one O(11), one O(13), and one O(24) atom. The Mn(3)-B(8) bond length is 1.68 Å. The Mn(3)-O(11) bond length is 1.78 Å. The Mn(3)-O(13) bond length is 2.18 Å. The Mn(3)-O(24) bond length is 2.14 Å. In the fourth Mn site, Mn(4) is bonded in a 1-coordinate geometry to one Mn(5), one O(12), one O(14), one O(22), and one O(4) atom. The Mn(4)-Mn(5) bond length is 0.84 Å. The Mn(4)-O(12) bond length is 2.40 Å. The Mn(4)-O(14) bond length is 1.78 Å. The Mn(4)-O(22) bond length is 1.66 Å. The Mn(4)-O(4) bond length is 1.21 Å. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Mn(4), one O(12), one O(22), and one O(4) atom. The Mn(5)-O(12) bond length is 2.29 Å. The Mn(5)-O(22) bond length is 1.57 Å. The Mn(5)-O(4) bond length is 1.42 Å. In the sixth Mn site, Mn(6) is bonded in a 1-coordinate geometry to one B(3) and one O(18) atom. The Mn(6)-B(3) bond length is 1.68 Å. The Mn(6)-O(18) bond length is 1.62 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Mn(2) and one O(16) atom. The B(1)-O(16) bond length is 1.18 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), one B(7), and one O(18) atom. The B(2)-B(7) bond length is 1.72 Å. The B(2)-O(18) bond length is 2.11 Å. In the third B site, B(3) is bonded in a 4-coordinate geometry to one Li(4), one Mn(6), one B(4), and one O(11) atom. The B(3)-B(4) bond length is 1.34 Å. The B(3)-O(11) bond length is 2.13 Å. In the fourth B site, B(4) is bonded in a single-bond geometry to one B(3) and one O(21) atom. The B(4)-O(21) bond length is 0.24 Å. In the fifth B site, B(5) is bonded in a single-bond geometry to one O(4) and one O(6) atom. The B(5)-O(4) bond length is 0.94 Å. The B(5)-O(6) bond length is 2.11 Å. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one Li(6) and one O(4) atom. The B(6)-O(4) bond length is 1.18 Å. In the seventh B site, B(7) is bonded in a distorted L-shaped geometry to one Li(7), one B(2), one O(18), and one O(5) atom. The B(7)-O(18) bond length is 1.76 Å. The B(7)-O(5) bond length is 2.11 Å. In the eighth B site, B(8) is bonded in a 1-coordinate geometry to one Li(7), one Mn(3), one O(10), and one O(24) atom. The B(8)-O(10) bond length is 1.54 Å. The B(8)-O(24) bond length is 2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one O(24) and one O(8) atom. The O(2)-O(24) bond length is 1.92 Å. The O(2)-O(8) bond length is 1.94 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mn(4), one Mn(5), one B(5), and one B(6) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one B(7) and one O(18) atom. The O(5)-O(18) bond length is 1.82 Å. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one B(5) and one O(17) atom. The O(6)-O(17) bond length is 1.82 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(3), one Li(5), and one Li(6) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one O(15), one O(2), and one O(24) atom. The O(8)-O(15) bond length is 1.18 Å. The O(8)-O(24) bond length is 0.81 Å. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Li(5) and one Li(8) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Li(8), one B(8), one O(15), and one O(23) atom. The O(10)-O(15) bond length is 1.46 Å. The O(10)-O(23) bond length is 1.17 Å. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Mn(3), one B(3), and one O(13) atom. The O(11)-O(13) bond length is 1.92 Å. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mn(4), one Mn(5), one O(13), and one O(22) atom. The O(12)-O(13) bond length is 1.79 Å. The O(12)-O(22) bond length is 1.95 Å. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Li(4), one Mn(3), one O(11), one O(12), and one O(22) atom. The O(13)-O(22) bond length is 1.62 Å. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Li(6) and one Mn(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one O(10), one O(23), and one O(8) atom. The O(15)-O(23) bond length is 1.28 Å. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one B(1) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one O(6) atom. In the eighteenth O site, O(18) is bonded in a distorted water-like geometry to one Mn(6), one B(2), one B(7), and one O(5) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Li(1) and one Li(8) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one Li(1) and one Li(3) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one Li(3) and one B(4) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one Mn(4), one Mn(5), one O(12), and one O(13) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(8), one O(10), and one O(15) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Mn(3), one B(8), one O(2), and one O(8) atom.