data_LiV(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   9.99
_cell_angle_alpha   112.52
_cell_angle_beta   112.52
_cell_angle_gamma   70.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV(PO3)4
_chemical_formula_sum   'Li2 V2 P8 O24'
_cell_volume   445.61
_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  0.47  0.05  0.62  1.0
  Li  Li1  1  0.81  0.95  0.21  1.0
  V  V2  1  0.99  0.11  0.0  1.0
  V  V3  1  0.65  0.89  0.41  1.0
  P  P4  1  0.29  0.06  0.68  1.0
  P  P5  1  0.84  0.02  0.16  1.0
  P  P6  1  0.99  0.94  0.14  1.0
  P  P7  1  0.78  0.02  0.25  1.0
  P  P8  1  0.95  0.94  0.09  1.0
  P  P9  1  0.44  0.98  0.66  1.0
  P  P10  1  0.5  0.98  0.57  1.0
  P  P11  1  0.33  0.06  0.73  1.0
  O  O12  1  0.18  0.35  0.73  1.0
  O  O13  1  0.58  0.92  0.02  1.0
  O  O14  1  0.55  0.12  0.99  1.0
  O  O15  1  0.45  0.81  0.59  1.0
  O  O16  1  0.67  0.72  0.3  1.0
  O  O17  1  0.92  0.08  0.61  1.0
  O  O18  1  0.97  0.79  0.03  1.0
  O  O19  1  0.18  0.81  0.82  1.0
  O  O20  1  0.98  0.79  0.21  1.0
  O  O21  1  0.08  0.12  0.42  1.0
  O  O22  1  0.52  0.65  0.32  1.0
  O  O23  1  0.28  0.72  0.93  1.0
  O  O24  1  0.01  0.28  0.89  1.0
  O  O25  1  0.11  0.65  0.09  1.0
  O  O26  1  0.21  0.88  0.41  1.0
  O  O27  1  0.31  0.21  0.62  1.0
  O  O28  1  0.77  0.35  0.5  1.0
  O  O29  1  0.32  0.21  0.8  1.0
  O  O30  1  0.37  0.92  0.21  1.0
  O  O31  1  0.62  0.28  0.52  1.0
  O  O32  1  0.84  0.19  0.23  1.0
  O  O33  1  0.74  0.88  0.83  1.0
  O  O34  1  0.71  0.08  0.8  1.0
  O  O35  1  0.1  0.19  1.0  1.0

data_LiV(PO3)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   9.87
_cell_angle_alpha   97.98
_cell_angle_beta   110.76
_cell_angle_gamma   109.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV(PO3)4
_chemical_formula_sum   'Li2 V2 P8 O24'
_cell_volume   445.61
_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  0.61  0.05  0.79  1.0
  Li  Li1  1  0.86  0.95  0.38  1.0
  V  V2  1  0.24  0.11  0.59  1.0
  V  V3  1  0.99  0.89  0.0  1.0
  P  P4  1  0.53  0.98  0.75  1.0
  P  P5  1  0.6  0.94  0.27  1.0
  P  P6  1  0.61  0.94  0.32  1.0
  P  P7  1  0.68  0.98  0.84  1.0
  P  P8  1  0.78  0.02  0.34  1.0
  P  P9  1  0.85  0.06  0.86  1.0
  P  P10  1  0.86  0.06  0.91  1.0
  P  P11  1  0.93  0.02  0.43  1.0
  O  O12  1  0.02  0.35  0.91  1.0
  O  O13  1  0.1  0.72  0.48  1.0
  O  O14  1  0.1  0.81  0.0  1.0
  O  O15  1  0.12  0.72  0.11  1.0
  O  O16  1  0.16  0.08  0.79  1.0
  O  O17  1  0.2  0.35  0.68  1.0
  O  O18  1  0.27  0.65  0.5  1.0
  O  O19  1  0.31  0.92  0.39  1.0
  O  O20  1  0.34  0.28  0.07  1.0
  O  O21  1  0.36  0.19  0.18  1.0
  O  O22  1  0.37  0.28  0.7  1.0
  O  O23  1  0.44  0.65  0.27  1.0
  O  O24  1  0.52  0.79  0.2  1.0
  O  O25  1  0.55  0.88  0.01  1.0
  O  O26  1  0.55  0.08  0.98  1.0
  O  O27  1  0.61  0.81  0.77  1.0
  O  O28  1  0.66  0.88  0.58  1.0
  O  O29  1  0.69  0.79  0.38  1.0
  O  O30  1  0.77  0.21  0.79  1.0
  O  O31  1  0.8  0.12  0.59  1.0
  O  O32  1  0.86  0.19  0.41  1.0
  O  O33  1  0.91  0.92  0.2  1.0
  O  O34  1  0.91  0.12  0.17  1.0
  O  O35  1  0.94  0.21  0.97  1.0

Li Li V V P P 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
Li2V(P4O9)2VO6 is alpha carbon monoxide-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li2V(P4O9)2 cluster and one VO6 cluster. In the Li2V(P4O9)2 cluster, there are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one P(6), one P(7), one O(16), and one O(23) atom. The Li(1)-P(6) bond length is 0.92 Å. The Li(1)-P(7) bond length is 0.58 Å. The Li(1)-O(16) bond length is 1.37 Å. The Li(1)-O(23) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one P(2), one P(4), one O(2), and one O(9) atom. The Li(2)-P(2) bond length is 0.92 Å. The Li(2)-P(4) bond length is 0.58 Å. The Li(2)-O(2) bond length is 1.99 Å. The Li(2)-O(9) bond length is 1.37 Å. V(1) is bonded in a distorted single-bond geometry to one O(23), one O(24), and one O(8) atom. The V(1)-O(23) bond length is 2.26 Å. The V(1)-O(24) bond length is 1.14 Å. The V(1)-O(8) bond length is 2.59 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one P(8), one O(1), and one O(16) atom. The P(1)-P(8) bond length is 0.51 Å. The P(1)-O(1) bond length is 1.95 Å. The P(1)-O(16) bond length is 1.51 Å. In the second P site, P(2) is bonded in a distorted bent 120 degrees geometry to one Li(2), one O(2), one O(21), and one O(3) atom. The P(2)-O(2) bond length is 2.10 Å. The P(2)-O(21) bond length is 1.15 Å. The P(2)-O(3) bond length is 2.26 Å. In the third P site, P(3) is bonded in a 2-coordinate geometry to one P(5), one O(14), and one O(9) atom. The P(3)-P(5) bond length is 0.51 Å. The P(3)-O(14) bond length is 1.95 Å. The P(3)-O(9) bond length is 1.51 Å. In the fourth P site, P(4) is bonded in a single-bond geometry to one Li(2), one O(10), and one O(2) atom. The P(4)-O(10) bond length is 2.31 Å. The P(4)-O(2) bond length is 2.20 Å. In the fifth P site, P(5) is bonded in a distorted water-like geometry to one P(3) and one O(7) atom. The P(5)-O(7) bond length is 1.03 Å. In the sixth P site, P(6) is bonded in a distorted bent 120 degrees geometry to one Li(1), one O(22), one O(23), and one O(4) atom. The P(6)-O(22) bond length is 2.26 Å. The P(6)-O(23) bond length is 2.10 Å. The P(6)-O(4) bond length is 1.15 Å. In the seventh P site, P(7) is bonded in a single-bond geometry to one Li(1), one O(15), and one O(23) atom. The P(7)-O(15) bond length is 2.31 Å. The P(7)-O(23) bond length is 2.20 Å. In the eighth P site, P(8) is bonded in a distorted water-like geometry to one P(1) and one O(18) atom. The P(8)-O(18) bond length is 1.03 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one P(1), one O(16), and one O(18) atom. The O(1)-O(16) bond length is 1.61 Å. The O(1)-O(18) bond length is 1.34 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one P(2), one P(4), and one O(3) atom. The O(2)-O(3) bond length is 1.54 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one P(2) and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one P(6) atom. In the fifth O site, O(7) is bonded in a single-bond geometry to one P(5) and one O(14) atom. The O(7)-O(14) bond length is 1.34 Å. In the sixth O site, O(8) is bonded in an L-shaped geometry to one V(1) and one O(12) atom. The O(8)-O(12) bond length is 1.38 Å. In the seventh O site, O(9) is bonded in a 2-coordinate geometry to one Li(2), one P(3), and one O(14) atom. The O(9)-O(14) bond length is 1.61 Å. In the eighth O site, O(10) is bonded in a distorted L-shaped geometry to one P(4) and one O(15) atom. The O(10)-O(15) bond length is 1.69 Å. In the ninth O site, O(12) is bonded in a single-bond geometry to one O(8) atom. In the tenth O site, O(13) is bonded in a distorted single-bond geometry to one O(24) atom. The O(13)-O(24) bond length is 1.38 Å. In the eleventh O site, O(14) is bonded in a 3-coordinate geometry to one P(3), one O(7), and one O(9) atom. In the twelfth O site, O(15) is bonded in a distorted L-shaped geometry to one P(7) and one O(10) atom. In the thirteenth O site, O(16) is bonded in a 2-coordinate geometry to one Li(1), one P(1), and one O(1) atom. In the fourteenth O site, O(18) is bonded in a single-bond geometry to one P(8) and one O(1) atom. In the fifteenth O site, O(21) is bonded in a distorted single-bond geometry to one P(2) atom. In the sixteenth O site, O(22) is bonded in a 2-coordinate geometry to one P(6) and one O(23) atom. The O(22)-O(23) bond length is 1.54 Å. In the seventeenth O site, O(23) is bonded in a 5-coordinate geometry to one Li(1), one V(1), one P(6), one P(7), and one O(22) atom. In the eighteenth O site, O(24) is bonded in a single-bond geometry to one V(1) and one O(13) atom. In the VO6 cluster, V(2) is bonded in a distorted single-bond geometry to one O(11), one O(19), one O(20), one O(5), and one O(6) atom. The V(2)-O(11) bond length is 2.03 Å. The V(2)-O(19) bond length is 2.27 Å. The V(2)-O(20) bond length is 2.63 Å. The V(2)-O(5) bond length is 1.34 Å. The V(2)-O(6) bond length is 2.54 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one V(2) and one O(11) atom. The O(5)-O(11) bond length is 1.44 Å. In the second O site, O(6) is bonded in a single-bond geometry to one V(2) atom. In the third O site, O(11) is bonded in a 2-coordinate geometry to one V(2) and one O(5) atom. In the fourth O site, O(17) is bonded in a single-bond geometry to one O(20) atom. The O(17)-O(20) bond length is 1.44 Å. In the fifth O site, O(19) is bonded in a single-bond geometry to one V(2) atom. In the sixth O site, O(20) is bonded in a bent 120 degrees geometry to one V(2) and one O(17) atom.