data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCr3O8
_chemical_formula_sum   'Li4 Ti2 Cr6 O16'
_cell_volume   284.67
_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  0.95  0.7  0.69  1.0
  Li  Li1  1  0.0  0.0  0.67  1.0
  Li  Li2  1  0.0  0.0  0.39  1.0
  Li  Li3  1  0.0  0.41  0.41  1.0
  Ti  Ti4  1  0.95  0.7  0.41  1.0
  Ti  Ti5  1  0.0  0.41  0.7  1.0
  Cr  Cr6  1  0.95  0.35  0.76  1.0
  Cr  Cr7  1  0.52  0.88  0.76  1.0
  Cr  Cr8  1  0.38  0.88  0.76  1.0
  Cr  Cr9  1  0.57  0.23  0.05  1.0
  Cr  Cr10  1  0.43  0.23  0.05  1.0
  Cr  Cr11  1  0.0  0.76  0.05  1.0
  O  O12  1  0.95  0.4  0.91  1.0
  O  O13  1  0.65  0.45  0.95  1.0
  O  O14  1  0.95  0.7  0.7  1.0
  O  O15  1  0.0  0.0  0.56  1.0
  O  O16  1  0.0  0.0  0.84  1.0
  O  O17  1  0.48  0.86  0.91  1.0
  O  O18  1  0.25  0.45  0.95  1.0
  O  O19  1  0.95  0.21  0.95  1.0
  O  O20  1  0.53  0.26  0.63  1.0
  O  O21  1  0.42  0.86  0.91  1.0
  O  O22  1  0.0  0.91  0.23  1.0
  O  O23  1  0.7  0.66  0.23  1.0
  O  O24  1  0.0  0.41  0.98  1.0
  O  O25  1  0.47  0.26  0.63  1.0
  O  O26  1  0.3  0.66  0.23  1.0
  O  O27  1  0.0  0.71  0.63  1.0

data_Li2TiCr3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCr3O8
_chemical_formula_sum   'Li4 Ti2 Cr6 O16'
_cell_volume   284.67
_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  0.0  0.0  0.39  1.0
  Li  Li1  1  0.0  0.0  0.67  1.0
  Li  Li2  1  0.0  0.41  0.41  1.0
  Li  Li3  1  0.95  0.7  0.69  1.0
  Ti  Ti4  1  0.0  0.41  0.7  1.0
  Ti  Ti5  1  0.95  0.7  0.41  1.0
  Cr  Cr6  1  0.0  0.76  0.05  1.0
  Cr  Cr7  1  0.38  0.88  0.76  1.0
  Cr  Cr8  1  0.43  0.23  0.05  1.0
  Cr  Cr9  1  0.52  0.88  0.76  1.0
  Cr  Cr10  1  0.57  0.23  0.05  1.0
  Cr  Cr11  1  0.95  0.35  0.76  1.0
  O  O12  1  0.0  0.0  0.56  1.0
  O  O13  1  0.0  0.0  0.84  1.0
  O  O14  1  0.0  0.41  0.98  1.0
  O  O15  1  0.0  0.71  0.63  1.0
  O  O16  1  0.0  0.91  0.23  1.0
  O  O17  1  0.25  0.45  0.95  1.0
  O  O18  1  0.3  0.66  0.23  1.0
  O  O19  1  0.42  0.86  0.91  1.0
  O  O20  1  0.47  0.26  0.63  1.0
  O  O21  1  0.48  0.86  0.91  1.0
  O  O22  1  0.53  0.26  0.63  1.0
  O  O23  1  0.65  0.45  0.95  1.0
  O  O24  1  0.7  0.66  0.23  1.0
  O  O25  1  0.95  0.21  0.95  1.0
  O  O26  1  0.95  0.4  0.91  1.0
  O  O27  1  0.95  0.7  0.7  1.0

Li Li Li Li Ti Ti Cr Cr Cr Cr Cr Cr O O O O O O O O O O O O O O O O
Li2TiCr3O8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a bent 150 degrees geometry to one O(16) and one O(3) atom. The Li(1)-O(16) bond length is 0.65 Å. The Li(1)-O(3) bond length is 0.12 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(14), one O(4), and one O(5) atom. The Li(2)-O(14) bond length is 2.43 Å. The Li(2)-O(4) bond length is 1.00 Å. The Li(2)-O(5) bond length is 1.67 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one Ti(1), one O(11), and one O(4) atom. The Li(3)-Ti(1) bond length is 1.65 Å. The Li(3)-O(11) bond length is 1.59 Å. The Li(3)-O(4) bond length is 1.67 Å. In the fourth Li site, Li(4) is bonded in a distorted L-shaped geometry to one Ti(1) and one O(15) atom. The Li(4)-Ti(1) bond length is 1.91 Å. The Li(4)-O(15) bond length is 2.34 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), one O(11), one O(12), one O(15), one O(16), and one O(4) atom. The Ti(1)-O(11) bond length is 2.07 Å. The Ti(1)-O(12) bond length is 2.22 Å. The Ti(1)-O(15) bond length is 2.81 Å. The Ti(1)-O(16) bond length is 2.01 Å. The Ti(1)-O(4) bond length is 2.14 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Cr(1) atom. The Ti(2)-Cr(1) bond length is 0.70 Å. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a bent 150 degrees geometry to one Ti(2), one O(1), and one O(8) atom. The Cr(1)-O(1) bond length is 1.38 Å. The Cr(1)-O(8) bond length is 1.92 Å. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to one Cr(3) and one O(6) atom. The Cr(2)-Cr(3) bond length is 0.83 Å. The Cr(2)-O(6) bond length is 1.37 Å. In the third Cr site, Cr(3) is bonded in a 1-coordinate geometry to one Cr(2), one O(10), and one O(14) atom. The Cr(3)-O(10) bond length is 1.39 Å. The Cr(3)-O(14) bond length is 2.40 Å. In the fourth Cr site, Cr(4) is bonded in a 2-coordinate geometry to one Cr(5), one O(2), and one O(8) atom. The Cr(4)-Cr(5) bond length is 0.83 Å. The Cr(4)-O(2) bond length is 1.48 Å. The Cr(4)-O(8) bond length is 2.52 Å. In the fifth Cr site, Cr(5) is bonded in a 3-coordinate geometry to one Cr(4), one O(2), and one O(7) atom. The Cr(5)-O(2) bond length is 1.62 Å. The Cr(5)-O(7) bond length is 2.26 Å. In the sixth Cr site, Cr(6) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(13), one O(2), and one O(5) atom. The Cr(6)-O(11) bond length is 1.92 Å. The Cr(6)-O(12) bond length is 2.31 Å. The Cr(6)-O(13) bond length is 2.15 Å. The Cr(6)-O(2) bond length is 2.15 Å. The Cr(6)-O(5) bond length is 2.38 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1), one O(13), and one O(8) atom. The O(1)-O(13) bond length is 0.76 Å. The O(1)-O(8) bond length is 1.20 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(4), one Cr(5), and one Cr(6) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Li(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(2), one Li(3), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(2), one Cr(6), and one O(8) atom. The O(5)-O(8) bond length is 1.68 Å. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Cr(2) and one O(10) atom. The O(6)-O(10) bond length is 0.37 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Cr(5), one O(13), and one O(8) atom. The O(7)-O(13) bond length is 1.40 Å. The O(7)-O(8) bond length is 1.63 Å. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Cr(1), one Cr(4), one O(1), one O(13), one O(5), and one O(7) atom. The O(8)-O(13) bond length is 1.14 Å. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one O(14) atom. The O(9)-O(14) bond length is 0.37 Å. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Cr(3) and one O(6) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Li(3), one Ti(1), one Cr(6), and one O(12) atom. The O(11)-O(12) bond length is 1.63 Å. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ti(1), one Cr(6), and one O(11) atom. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Cr(6), one O(1), one O(7), and one O(8) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Cr(3), and one O(9) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Li(4) and one Ti(1) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Li(1) and one Ti(1) atom.