data_Li7TiCr3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81
_cell_length_b   8.81
_cell_length_c   8.81
_cell_angle_alpha   60.46
_cell_angle_beta   60.46
_cell_angle_gamma   60.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7TiCr3(PO4)6
_chemical_formula_sum   'Li7 Ti1 Cr3 P6 O24'
_cell_volume   488.94
_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  0.69  0.16  0.01  1.0
  Li  Li1  1  0.56  0.46  0.01  1.0
  Li  Li2  1  0.75  0.38  0.01  1.0
  Li  Li3  1  0.0  0.0  0.21  1.0
  Li  Li4  1  0.22  0.65  0.86  1.0
  Li  Li5  1  0.29  0.99  0.86  1.0
  Li  Li6  1  0.49  0.35  0.86  1.0
  Ti  Ti7  1  0.0  0.0  0.09  1.0
  Cr  Cr8  1  0.0  0.0  0.38  1.0
  Cr  Cr9  1  0.0  0.0  0.59  1.0
  Cr  Cr10  1  0.0  0.0  0.86  1.0
  P  P11  1  0.74  0.14  0.52  1.0
  P  P12  1  0.11  0.34  0.52  1.0
  P  P13  1  0.15  0.52  0.52  1.0
  P  P14  1  0.82  0.45  0.96  1.0
  P  P15  1  0.88  0.7  0.96  1.0
  P  P16  1  0.3  0.85  0.96  1.0
  O  O17  1  0.22  0.46  0.5  1.0
  O  O18  1  0.25  0.48  0.14  1.0
  O  O19  1  0.49  0.51  0.46  1.0
  O  O20  1  0.22  0.33  0.68  1.0
  O  O21  1  0.59  0.86  0.5  1.0
  O  O22  1  0.54  0.3  0.46  1.0
  O  O23  1  0.84  0.16  0.68  1.0
  O  O24  1  0.97  0.18  0.46  1.0
  O  O25  1  0.58  0.53  0.3  1.0
  O  O26  1  0.9  0.16  0.9  1.0
  O  O27  1  0.95  0.51  0.68  1.0
  O  O28  1  0.57  1.0  0.3  1.0
  O  O29  1  0.1  0.61  0.14  1.0
  O  O30  1  0.01  0.61  0.9  1.0
  O  O31  1  0.19  0.68  0.5  1.0
  O  O32  1  0.65  0.91  0.14  1.0
  O  O33  1  0.9  0.69  0.93  1.0
  O  O34  1  0.29  0.82  0.9  1.0
  O  O35  1  0.41  0.88  0.93  1.0
  O  O36  1  0.23  0.14  0.9  1.0
  O  O37  1  0.7  0.57  0.9  1.0
  O  O38  1  0.85  0.47  0.3  1.0
  O  O39  1  0.69  0.43  0.93  1.0
  O  O40  1  0.87  0.7  0.9  1.0

data_Li7TiCr3(PO4)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.81
_cell_length_b   8.81
_cell_length_c   8.81
_cell_angle_alpha   60.46
_cell_angle_beta   60.46
_cell_angle_gamma   60.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7TiCr3(PO4)6
_chemical_formula_sum   'Li7 Ti1 Cr3 P6 O24'
_cell_volume   488.94
_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  0.0  0.0  0.79  1.0
  Li  Li1  1  0.01  0.71  0.14  1.0
  Li  Li2  1  0.35  0.78  0.14  1.0
  Li  Li3  1  0.54  0.44  0.99  1.0
  Li  Li4  1  0.62  0.25  0.99  1.0
  Li  Li5  1  0.65  0.51  0.14  1.0
  Li  Li6  1  0.84  0.31  0.99  1.0
  Ti  Ti7  1  0.0  0.0  0.91  1.0
  Cr  Cr8  1  0.0  0.0  0.14  1.0
  Cr  Cr9  1  0.0  0.0  0.41  1.0
  Cr  Cr10  1  0.0  0.0  0.62  1.0
  P  P11  1  0.15  0.7  0.04  1.0
  P  P12  1  0.3  0.12  0.04  1.0
  P  P13  1  0.48  0.85  0.48  1.0
  P  P14  1  0.55  0.18  0.04  1.0
  P  P15  1  0.66  0.89  0.48  1.0
  P  P16  1  0.86  0.26  0.48  1.0
  O  O17  1  0.0  0.43  0.7  1.0
  O  O18  1  0.09  0.35  0.86  1.0
  O  O19  1  0.12  0.59  0.07  1.0
  O  O20  1  0.14  0.41  0.5  1.0
  O  O21  1  0.18  0.71  0.1  1.0
  O  O22  1  0.3  0.13  0.1  1.0
  O  O23  1  0.31  0.1  0.07  1.0
  O  O24  1  0.32  0.81  0.5  1.0
  O  O25  1  0.39  0.9  0.86  1.0
  O  O26  1  0.39  0.99  0.1  1.0
  O  O27  1  0.43  0.3  0.1  1.0
  O  O28  1  0.47  0.42  0.7  1.0
  O  O29  1  0.49  0.51  0.54  1.0
  O  O30  1  0.49  0.05  0.32  1.0
  O  O31  1  0.52  0.75  0.86  1.0
  O  O32  1  0.53  0.15  0.7  1.0
  O  O33  1  0.54  0.78  0.5  1.0
  O  O34  1  0.57  0.31  0.07  1.0
  O  O35  1  0.67  0.78  0.32  1.0
  O  O36  1  0.7  0.46  0.54  1.0
  O  O37  1  0.82  0.03  0.54  1.0
  O  O38  1  0.84  0.1  0.1  1.0
  O  O39  1  0.84  0.16  0.32  1.0
  O  O40  1  0.86  0.77  0.1  1.0

Li Li Li Li Li Li Li Ti Cr Cr Cr P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O
(Li7TiCr3P6O23)2O2 crystallizes in the triclinic P1 space group. The structure consists of one water atom inside a Li7TiCr3P6O23 framework. In the Li7TiCr3P6O23 framework, there are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one Li(7), one O(10), one O(12), and one O(16) atom. The Li(1)-Li(7) bond length is 2.21 Å. The Li(1)-O(10) bond length is 1.65 Å. The Li(1)-O(12) bond length is 2.18 Å. The Li(1)-O(16) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Li(7), one O(2), and one O(23) atom. The Li(2)-Li(7) bond length is 2.40 Å. The Li(2)-O(2) bond length is 2.33 Å. The Li(2)-O(23) bond length is 1.01 Å. In the third Li site, Li(3) is bonded in a distorted water-like geometry to one P(4), one O(10), and one O(23) atom. The Li(3)-P(4) bond length is 0.86 Å. The Li(3)-O(10) bond length is 2.15 Å. The Li(3)-O(23) bond length is 0.98 Å. In the fourth Li site, Li(4) is bonded in a distorted linear geometry to one Ti(1) and one Cr(1) atom. The Li(4)-Ti(1) bond length is 1.05 Å. The Li(4)-Cr(1) bond length is 1.48 Å. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one Li(7), one O(13), one O(14), one O(18), and one O(2) atom. The Li(5)-Li(7) bond length is 2.58 Å. The Li(5)-O(13) bond length is 2.10 Å. The Li(5)-O(14) bond length is 1.87 Å. The Li(5)-O(18) bond length is 2.12 Å. The Li(5)-O(2) bond length is 2.30 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one P(6), one O(18), one O(19), one O(20), and one O(4) atom. The Li(6)-P(6) bond length is 1.12 Å. The Li(6)-O(18) bond length is 1.37 Å. The Li(6)-O(19) bond length is 1.23 Å. The Li(6)-O(20) bond length is 1.29 Å. The Li(6)-O(4) bond length is 2.50 Å. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(5), one O(2), one O(23), and one O(7) atom. The Li(7)-O(2) bond length is 2.67 Å. The Li(7)-O(23) bond length is 2.54 Å. The Li(7)-O(7) bond length is 2.70 Å. Ti(1) is bonded in a 2-coordinate geometry to one Li(4) and one O(10) atom. The Ti(1)-O(10) bond length is 1.86 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one Li(4), one Cr(2), one P(1), one O(15), and one O(8) atom. The Cr(1)-Cr(2) bond length is 1.84 Å. The Cr(1)-P(1) bond length is 2.06 Å. The Cr(1)-O(15) bond length is 2.46 Å. The Cr(1)-O(8) bond length is 1.93 Å. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to one Cr(1), one O(7), and one O(8) atom. The Cr(2)-O(7) bond length is 1.65 Å. The Cr(2)-O(8) bond length is 1.42 Å. In the third Cr site, Cr(3) is bonded in a distorted single-bond geometry to one O(10) atom. The Cr(3)-O(10) bond length is 1.37 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Cr(1), one O(6), one O(7), and one O(8) atom. The P(1)-O(6) bond length is 1.76 Å. The P(1)-O(7) bond length is 2.09 Å. The P(1)-O(8) bond length is 2.00 Å. In the second P site, P(2) is bonded in a 3-coordinate geometry to one O(1), one O(11), and one O(4) atom. The P(2)-O(1) bond length is 1.65 Å. The P(2)-O(11) bond length is 2.09 Å. The P(2)-O(4) bond length is 2.06 Å. In the third P site, P(3) is bonded in a distorted single-bond geometry to one O(1), one O(11), one O(15), and one O(4) atom. The P(3)-O(1) bond length is 0.62 Å. The P(3)-O(11) bond length is 1.68 Å. The P(3)-O(15) bond length is 1.45 Å. The P(3)-O(4) bond length is 1.65 Å. In the fourth P site, P(4) is bonded in a distorted L-shaped geometry to one Li(3), one O(11), and one O(21) atom. The P(4)-O(11) bond length is 2.03 Å. The P(4)-O(21) bond length is 1.18 Å. In the fifth P site, P(5) is bonded in a single-bond geometry to one O(17) atom. The P(5)-O(17) bond length is 0.31 Å. In the sixth P site, P(6) is bonded in a 3-coordinate geometry to one Li(6), one O(18), and one O(19) atom. The P(6)-O(18) bond length is 0.74 Å. The P(6)-O(19) bond length is 1.05 Å. There are twenty-three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(2), one P(3), and one O(4) atom. The O(1)-O(4) bond length is 1.46 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Li(5), one Li(7), and one O(13) atom. The O(2)-O(13) bond length is 1.31 Å. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one O(6) and one O(9) atom. The O(3)-O(6) bond length is 1.69 Å. The O(3)-O(9) bond length is 1.21 Å. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(6), one P(2), one P(3), one O(1), and one O(20) atom. The O(4)-O(20) bond length is 1.84 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one O(12) atom. The O(5)-O(12) bond length is 1.58 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one P(1) and one O(3) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Li(7), one Cr(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cr(1), one Cr(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one O(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ti(1), and one Cr(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one P(2), one P(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one O(16), and one O(5) atom. The O(12)-O(16) bond length is 1.61 Å. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Li(5) and one O(2) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Li(5) and one O(17) atom. The O(14)-O(17) bond length is 0.89 Å. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Cr(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Li(1) and one O(12) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one P(5), one O(14), and one O(24) atom. The O(17)-O(24) bond length is 0.32 Å. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Li(5), one Li(6), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Li(6) and one P(6) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Li(6) and one O(4) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one P(4) atom. In the twenty-second O site, O(23) is bonded in a distorted water-like geometry to one Li(2), one Li(3), and one Li(7) atom. In the twenty-third O site, O(24) is bonded in a single-bond geometry to one O(17) atom.