data_LiVZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   107.83
_cell_angle_beta   107.83
_cell_angle_gamma   107.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVZnO4
_chemical_formula_sum   'Li6 V6 Zn6 O24'
_cell_volume   574.94
_cell_formula_units_Z   6
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  0.76  0.67  0.01  1.0
  Li  Li1  1  0.93  0.74  0.01  1.0
  Li  Li2  1  0.31  0.59  0.01  1.0
  Li  Li3  1  0.3  0.09  0.59  1.0
  Li  Li4  1  0.46  0.23  0.59  1.0
  Li  Li5  1  0.23  0.68  0.59  1.0
  V  V6  1  0.72  0.64  0.2  1.0
  V  V7  1  0.93  0.79  0.2  1.0
  V  V8  1  0.35  0.57  0.2  1.0
  V  V9  1  0.28  0.36  0.4  1.0
  V  V10  1  0.07  0.21  0.4  1.0
  V  V11  1  0.65  0.43  0.4  1.0
  Zn  Zn12  1  0.24  0.34  0.59  1.0
  Zn  Zn13  1  0.07  0.26  0.59  1.0
  Zn  Zn14  1  0.69  0.41  0.59  1.0
  Zn  Zn15  1  0.7  0.9  0.01  1.0
  Zn  Zn16  1  0.53  0.77  0.01  1.0
  Zn  Zn17  1  0.77  0.32  0.01  1.0
  O  O18  1  0.72  0.62  0.77  1.0
  O  O19  1  0.41  0.93  0.77  1.0
  O  O20  1  0.87  0.45  0.77  1.0
  O  O21  1  0.3  0.37  0.85  1.0
  O  O22  1  0.58  0.06  0.85  1.0
  O  O23  1  0.13  0.57  0.85  1.0
  O  O24  1  0.88  0.43  0.47  1.0
  O  O25  1  0.2  0.83  0.47  1.0
  O  O26  1  0.92  0.74  0.47  1.0
  O  O27  1  0.11  0.57  0.15  1.0
  O  O28  1  0.81  0.18  0.15  1.0
  O  O29  1  0.08  0.25  0.15  1.0
  O  O30  1  0.9  0.91  0.01  1.0
  O  O31  1  0.47  0.8  0.01  1.0
  O  O32  1  0.63  0.29  0.01  1.0
  O  O33  1  0.1  0.09  0.59  1.0
  O  O34  1  0.53  0.2  0.59  1.0
  O  O35  1  0.37  0.71  0.59  1.0
  O  O36  1  0.64  0.26  0.18  1.0
  O  O37  1  0.27  0.41  0.18  1.0
  O  O38  1  0.09  0.33  0.18  1.0
  O  O39  1  0.35  0.74  0.4  1.0
  O  O40  1  0.73  0.59  0.4  1.0
  O  O41  1  0.91  0.67  0.4  1.0

data_LiVZnO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   107.83
_cell_angle_beta   107.83
_cell_angle_gamma   107.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVZnO4
_chemical_formula_sum   'Li6 V6 Zn6 O24'
_cell_volume   574.94
_cell_formula_units_Z   6
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  0.23  0.68  0.59  1.0
  Li  Li1  1  0.3  0.09  0.59  1.0
  Li  Li2  1  0.31  0.59  0.01  1.0
  Li  Li3  1  0.46  0.23  0.59  1.0
  Li  Li4  1  0.76  0.67  0.01  1.0
  Li  Li5  1  0.93  0.74  0.01  1.0
  V  V6  1  0.07  0.21  0.4  1.0
  V  V7  1  0.28  0.36  0.4  1.0
  V  V8  1  0.35  0.57  0.2  1.0
  V  V9  1  0.65  0.43  0.4  1.0
  V  V10  1  0.72  0.64  0.2  1.0
  V  V11  1  0.93  0.79  0.2  1.0
  Zn  Zn12  1  0.07  0.26  0.59  1.0
  Zn  Zn13  1  0.24  0.34  0.59  1.0
  Zn  Zn14  1  0.53  0.77  0.01  1.0
  Zn  Zn15  1  0.69  0.41  0.59  1.0
  Zn  Zn16  1  0.7  0.9  0.01  1.0
  Zn  Zn17  1  0.77  0.32  0.01  1.0
  O  O18  1  0.08  0.25  0.15  1.0
  O  O19  1  0.09  0.33  0.18  1.0
  O  O20  1  0.1  0.09  0.59  1.0
  O  O21  1  0.11  0.57  0.15  1.0
  O  O22  1  0.13  0.57  0.85  1.0
  O  O23  1  0.2  0.83  0.47  1.0
  O  O24  1  0.27  0.41  0.18  1.0
  O  O25  1  0.3  0.37  0.85  1.0
  O  O26  1  0.35  0.74  0.4  1.0
  O  O27  1  0.37  0.71  0.59  1.0
  O  O28  1  0.41  0.93  0.77  1.0
  O  O29  1  0.47  0.8  0.01  1.0
  O  O30  1  0.53  0.2  0.59  1.0
  O  O31  1  0.58  0.06  0.85  1.0
  O  O32  1  0.63  0.29  0.01  1.0
  O  O33  1  0.64  0.26  0.18  1.0
  O  O34  1  0.72  0.62  0.77  1.0
  O  O35  1  0.73  0.59  0.4  1.0
  O  O36  1  0.81  0.18  0.15  1.0
  O  O37  1  0.87  0.45  0.77  1.0
  O  O38  1  0.88  0.43  0.47  1.0
  O  O39  1  0.9  0.91  0.01  1.0
  O  O40  1  0.91  0.67  0.4  1.0
  O  O41  1  0.92  0.74  0.47  1.0

Li Li Li Li Li Li V V V V V V Zn Zn Zn Zn Zn Zn O O O O O O O O O O O O O O O O O O O O O O O O
Li Li Li Li Li Li V V V V V V Zn Zn Zn Zn Zn Zn O O O O O O O O O O O O O O O O O O O O O O O O 0 1 o o o 0 7 o o o 0 6 o o o 0 18 o o - 1 30 o o o 1 7 o o o 1 18 o o - 2 23 o o - 2 21 o o - 2 8 o o o 2 31 o o o 2 27 o o o 3 33 o o o 3 34 o o o 3 4 o o o 3 25 o - o 4 34 o o o 4 14 o o o 5 35 o o o 5 25 o o o 6 40 o o o 6 7 o o o 6 41 o o o 6 26 o o o 8 37 o o o 8 27 o o o 8 39 o o o 9 38 o o o 9 29 o o o 9 12 o o o 9 10 o o o 9 37 o o o 10 13 o o o 10 12 o o o 11 40 o o o 11 14 o o o 11 24 o o o 12 13 o o o 12 21 o o o 13 33 o o o 13 21 o o o 14 34 o o o 14 18 o o o 14 20 o o o 14 24 o o o 15 31 o o o 15 16 o o o 15 30 o o o 15 28 o + o 16 31 o o o 17 32 o o o 17 28 o o o 18 20 o o o 19 22 o + o 20 23 + o o 21 33 o o o 22 28 o o + 24 36 o o o 24 41 o o o 24 40 o o o 25 41 - o o 25 26 - o o 25 39 o o o 25 35 o o o 26 41 o o o 26 40 o o o 27 38 o o o 27 37 o o o 27 39 o o o 28 32 o o o 28 36 o o o 28 38 + o o 28 29 + o o 29 38 o o o 32 36 o o o 35 39 o o o 37 38 o o o 40 41 o o o 
LiZnVO4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one Li(2), one V(1), one V(2), one Zn(4), one Zn(5), one O(1), and one O(13) atom. The Li(1)-Li(2) bond length is 1.43 Å. The Li(1)-V(1) bond length is 1.94 Å. The Li(1)-V(2) bond length is 1.62 Å. The Li(1)-Zn(4) bond length is 2.32 Å. The Li(1)-Zn(5) bond length is 2.50 Å. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(13) bond length is 2.11 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Li(1), one V(2), one O(1), one O(13), and one O(3) atom. The Li(2)-V(2) bond length is 1.62 Å. The Li(2)-O(1) bond length is 2.04 Å. The Li(2)-O(13) bond length is 1.63 Å. The Li(2)-O(3) bond length is 2.56 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one V(3), one O(10), one O(14), one O(4), and one O(6) atom. The Li(3)-V(3) bond length is 1.73 Å. The Li(3)-O(10) bond length is 2.43 Å. The Li(3)-O(14) bond length is 1.98 Å. The Li(3)-O(4) bond length is 1.99 Å. The Li(3)-O(6) bond length is 1.69 Å. In the fourth Li site, Li(4) is bonded in a distorted L-shaped geometry to one Zn(1), one O(16), one O(2), and one O(8) atom. The Li(4)-Zn(1) bond length is 2.39 Å. The Li(4)-O(16) bond length is 1.82 Å. The Li(4)-O(2) bond length is 2.63 Å. The Li(4)-O(8) bond length is 2.00 Å. In the fifth Li site, Li(5) is bonded in a single-bond geometry to one V(4), one Zn(1), one Zn(3), and one O(17) atom. The Li(5)-V(4) bond length is 2.74 Å. The Li(5)-Zn(1) bond length is 2.44 Å. The Li(5)-Zn(3) bond length is 2.13 Å. The Li(5)-O(17) bond length is 0.70 Å. In the sixth Li site, Li(6) is bonded in a distorted single-bond geometry to one O(18), one O(2), and one O(8) atom. The Li(6)-O(18) bond length is 1.18 Å. The Li(6)-O(2) bond length is 2.02 Å. The Li(6)-O(8) bond length is 2.02 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one Li(1), one O(23), and one O(24) atom. The V(1)-O(23) bond length is 1.95 Å. The V(1)-O(24) bond length is 1.98 Å. In the second V site, V(2) is bonded in a 2-coordinate geometry to one Li(1) and one Li(2) atom. In the third V site, V(3) is bonded in a 4-coordinate geometry to one Li(3), one O(10), one O(20), and one O(22) atom. The V(3)-O(10) bond length is 2.09 Å. The V(3)-O(20) bond length is 1.29 Å. The V(3)-O(22) bond length is 1.99 Å. In the fourth V site, V(4) is bonded in a 7-coordinate geometry to one Li(5), one V(5), one Zn(1), one O(12), one O(18), one O(20), and one O(21) atom. The V(4)-V(5) bond length is 1.98 Å. The V(4)-Zn(1) bond length is 1.94 Å. The V(4)-O(12) bond length is 2.05 Å. The V(4)-O(18) bond length is 2.82 Å. The V(4)-O(20) bond length is 2.08 Å. The V(4)-O(21) bond length is 2.05 Å. In the fifth V site, V(5) is bonded in a 7-coordinate geometry to one V(4), one Zn(1), one Zn(2), one O(11), one O(12), one O(16), and one O(21) atom. The V(5)-Zn(1) bond length is 1.68 Å. The V(5)-Zn(2) bond length is 1.66 Å. The V(5)-O(11) bond length is 2.53 Å. The V(5)-O(12) bond length is 2.34 Å. The V(5)-O(16) bond length is 2.29 Å. The V(5)-O(21) bond length is 2.48 Å. In the sixth V site, V(6) is bonded in a 1-coordinate geometry to one Zn(3), one O(19), one O(23), and one O(7) atom. The V(6)-Zn(3) bond length is 1.78 Å. The V(6)-O(19) bond length is 2.04 Å. The V(6)-O(23) bond length is 1.34 Å. The V(6)-O(7) bond length is 1.98 Å. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to one Li(4), one Li(5), one V(4), one V(5), one Zn(2), one O(16), and one O(4) atom. The Zn(1)-Zn(2) bond length is 1.49 Å. The Zn(1)-O(16) bond length is 2.16 Å. The Zn(1)-O(4) bond length is 2.09 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one V(5), one Zn(1), one O(16), and one O(4) atom. The Zn(2)-O(16) bond length is 1.56 Å. The Zn(2)-O(4) bond length is 2.19 Å. In the third Zn site, Zn(3) is bonded in a 6-coordinate geometry to one Li(5), one V(6), one O(1), one O(17), one O(3), and one O(7) atom. The Zn(3)-O(1) bond length is 1.92 Å. The Zn(3)-O(17) bond length is 1.96 Å. The Zn(3)-O(3) bond length is 1.72 Å. The Zn(3)-O(7) bond length is 2.33 Å. In the fourth Zn site, Zn(4) is bonded in a 2-coordinate geometry to one Li(1), one O(11), one O(13), and one O(5) atom. The Zn(4)-O(11) bond length is 2.11 Å. The Zn(4)-O(13) bond length is 1.80 Å. The Zn(4)-O(5) bond length is 2.48 Å. In the fifth Zn site, Zn(5) is bonded in a single-bond geometry to one Li(1) and one O(14) atom. The Zn(5)-O(14) bond length is 0.66 Å. In the sixth Zn site, Zn(6) is bonded in a distorted single-bond geometry to one O(11), one O(15), and one O(5) atom. The Zn(6)-O(11) bond length is 2.08 Å. The Zn(6)-O(15) bond length is 1.21 Å. The Zn(6)-O(5) 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 trigonal planar geometry to one Li(1), one Li(2), and one Zn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one O(18), and one O(5) atom. The O(2)-O(18) bond length is 1.93 Å. The O(2)-O(5) bond length is 1.36 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(2) and one Zn(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one Zn(1), and one Zn(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Zn(4), one Zn(6), one O(15), and one O(2) atom. The O(5)-O(15) bond length is 1.94 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Li(3) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one V(6) and one Zn(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Li(4) and one Li(6) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one O(24) atom. The O(9)-O(24) bond length is 0.68 Å. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Li(3) and one V(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one V(5), one Zn(4), one Zn(6), and one O(19) atom. The O(11)-O(19) bond length is 1.86 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one V(4), one V(5), and one O(21) atom. The O(12)-O(21) bond length is 0.67 Å. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), and one Zn(4) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Li(3) and one Zn(5) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Zn(6) and one O(5) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Li(4), one V(5), one Zn(1), and one Zn(2) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Li(5) and one Zn(3) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Li(6), one V(4), and one O(2) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one V(6) and one O(11) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one V(3) and one V(4) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one V(4), one V(5), and one O(12) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one V(3) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one V(1) and one V(6) atom. In the twenty-fourth O site, O(24) is bonded in a 1-coordinate geometry to one V(1) and one O(9) atom.