data_ZnNi2P2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.43
_cell_length_b   6.24
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi2P2O9
_chemical_formula_sum   'Zn4 Ni8 P8 O36'
_cell_volume   626.08
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.94  0.56  0.69  1.0
  Zn  Zn1  1  0.15  0.56  0.79  1.0
  Zn  Zn2  1  0.48  0.68  0.27  1.0
  Zn  Zn3  1  0.27  0.68  0.16  1.0
  Ni  Ni4  1  0.4  0.56  0.99  1.0
  Ni  Ni5  1  0.03  0.68  0.97  1.0
  Ni  Ni6  1  0.82  0.68  0.51  1.0
  Ni  Ni7  1  0.61  0.56  0.45  1.0
  Ni  Ni8  1  0.21  0.0  0.48  1.0
  Ni  Ni9  1  0.0  0.0  0.0  1.0
  Ni  Ni10  1  0.0  0.12  0.0  1.0
  Ni  Ni11  1  0.21  0.12  0.48  1.0
  P  P12  1  0.17  0.68  0.04  1.0
  P  P13  1  0.26  0.56  0.91  1.0
  P  P14  1  0.05  0.56  0.56  1.0
  P  P15  1  0.38  0.68  0.39  1.0
  P  P16  1  0.84  0.56  0.15  1.0
  P  P17  1  0.58  0.68  0.81  1.0
  P  P18  1  0.37  0.68  0.67  1.0
  P  P19  1  0.06  0.56  0.29  1.0
  O  O20  1  0.4  0.36  0.73  1.0
  O  O21  1  0.02  0.24  0.23  1.0
  O  O22  1  0.23  0.88  0.21  1.0
  O  O23  1  0.19  1.0  0.75  1.0
  O  O24  1  0.02  0.88  0.23  1.0
  O  O25  1  0.4  1.0  0.73  1.0
  O  O26  1  0.19  0.36  0.75  1.0
  O  O27  1  0.23  0.24  0.21  1.0
  O  O28  1  0.17  0.68  0.73  1.0
  O  O29  1  0.25  0.56  0.23  1.0
  O  O30  1  0.47  0.56  0.25  1.0
  O  O31  1  0.96  0.68  0.71  1.0
  O  O32  1  0.55  0.56  0.54  1.0
  O  O33  1  0.87  0.68  0.41  1.0
  O  O34  1  0.66  0.68  0.06  1.0
  O  O35  1  0.77  0.56  0.89  1.0
  O  O36  1  0.72  0.56  0.86  1.0
  O  O37  1  0.71  0.68  0.1  1.0
  O  O38  1  0.49  0.68  0.38  1.0
  O  O39  1  0.93  0.56  0.58  1.0
  O  O40  1  0.37  0.85  0.37  1.0
  O  O41  1  0.05  0.73  0.58  1.0
  O  O42  1  0.27  0.39  0.9  1.0
  O  O43  1  0.16  0.51  0.06  1.0
  O  O44  1  0.05  0.39  0.58  1.0
  O  O45  1  0.37  0.51  0.37  1.0
  O  O46  1  0.16  0.85  0.06  1.0
  O  O47  1  0.27  0.73  0.9  1.0
  O  O48  1  0.16  0.56  0.14  1.0
  O  O49  1  0.27  0.68  0.81  1.0
  O  O50  1  0.48  0.68  0.62  1.0
  O  O51  1  0.94  0.56  0.33  1.0
  O  O52  1  0.01  0.56  0.67  1.0
  O  O53  1  0.42  0.68  0.29  1.0
  O  O54  1  0.21  0.68  0.19  1.0
  O  O55  1  0.22  0.56  0.77  1.0

data_ZnNi2P2O9
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.24
_cell_length_b   6.96
_cell_length_c   14.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi2P2O9
_chemical_formula_sum   'Zn4 Ni8 P8 O36'
_cell_volume   626.08
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.56  0.69  0.94  1.0
  Zn  Zn1  1  0.56  0.79  0.15  1.0
  Zn  Zn2  1  0.68  0.16  0.27  1.0
  Zn  Zn3  1  0.68  0.27  0.48  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.48  0.21  1.0
  Ni  Ni6  1  0.12  0.0  -0.0  1.0
  Ni  Ni7  1  0.12  0.48  0.21  1.0
  Ni  Ni8  1  0.56  0.45  0.61  1.0
  Ni  Ni9  1  0.56  0.99  0.4  1.0
  Ni  Ni10  1  0.68  0.51  0.82  1.0
  Ni  Ni11  1  0.68  0.97  0.03  1.0
  P  P12  1  0.56  0.15  0.84  1.0
  P  P13  1  0.56  0.29  0.06  1.0
  P  P14  1  0.56  0.56  0.05  1.0
  P  P15  1  0.56  0.91  0.26  1.0
  P  P16  1  0.68  0.04  0.17  1.0
  P  P17  1  0.68  0.39  0.38  1.0
  P  P18  1  0.68  0.67  0.37  1.0
  P  P19  1  0.68  0.81  0.58  1.0
  O  O20  1  0.24  0.21  0.23  1.0
  O  O21  1  0.24  0.23  0.02  1.0
  O  O22  1  0.36  0.73  0.4  1.0
  O  O23  1  0.36  0.75  0.19  1.0
  O  O24  1  0.39  0.58  0.05  1.0
  O  O25  1  0.39  0.9  0.27  1.0
  O  O26  1  0.51  0.06  0.16  1.0
  O  O27  1  0.51  0.37  0.37  1.0
  O  O28  1  0.56  0.14  0.16  1.0
  O  O29  1  0.56  0.23  0.25  1.0
  O  O30  1  0.56  0.25  0.47  1.0
  O  O31  1  0.56  0.33  0.94  1.0
  O  O32  1  0.56  0.54  0.55  1.0
  O  O33  1  0.56  0.58  0.93  1.0
  O  O34  1  0.56  0.67  0.01  1.0
  O  O35  1  0.56  0.77  0.22  1.0
  O  O36  1  0.56  0.86  0.72  1.0
  O  O37  1  0.56  0.89  0.77  1.0
  O  O38  1  0.68  0.06  0.66  1.0
  O  O39  1  0.68  0.1  0.71  1.0
  O  O40  1  0.68  0.19  0.21  1.0
  O  O41  1  0.68  0.29  0.42  1.0
  O  O42  1  0.68  0.38  0.49  1.0
  O  O43  1  0.68  0.41  0.87  1.0
  O  O44  1  0.68  0.62  0.48  1.0
  O  O45  1  0.68  0.71  0.96  1.0
  O  O46  1  0.68  0.73  0.17  1.0
  O  O47  1  0.68  0.81  0.27  1.0
  O  O48  1  0.73  0.58  0.05  1.0
  O  O49  1  0.73  0.9  0.27  1.0
  O  O50  1  0.85  0.06  0.16  1.0
  O  O51  1  0.85  0.37  0.37  1.0
  O  O52  1  0.88  0.21  0.23  1.0
  O  O53  1  0.88  0.23  0.02  1.0
  O  O54  1  1.0  0.73  0.4  1.0
  O  O55  1  1.0  0.75  0.19  1.0

Zn Zn Zn Zn Ni Ni Ni Ni Ni Ni Ni Ni 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 O O O O O O O O O O O O
Zn Zn Zn Zn Ni Ni Ni Ni Ni Ni Ni Ni 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 O O O O O O O O O O O O 0 39 o o o 0 31 o o o 0 5 + o o 0 52 + o o 1 55 o o o 1 28 o o o 1 5 o o o 1 26 o o o 2 30 o o o 2 38 o o o 2 4 o o - 2 53 o o o 3 29 o o o 3 54 o o o 3 4 o o - 3 22 o o o 4 42 o o o 4 49 o o o 4 47 o o o 4 18 o o o 4 13 o o o 4 20 o o o 4 53 o o + 4 30 o o + 5 52 o o o 5 31 - o o 5 9 o + + 5 24 o o + 5 48 o o + 5 43 o o + 5 19 o o + 5 46 o o + 5 12 o o + 6 33 o o o 7 32 o o o 8 11 o o o 8 23 o - o 8 27 o o o 9 10 o o o 9 21 o o o 9 24 o - o 10 21 o o o 10 24 o - o 11 23 o - o 11 27 o o o 12 48 o o o 12 43 o o o 12 46 o o o 12 54 o o o 13 55 o o o 13 42 o o o 13 49 o o o 13 47 o o o 14 52 o o o 14 44 o o o 14 41 o o o 14 19 o o o 15 45 o o o 15 40 o o o 15 53 o o o 15 18 o o o 16 37 o o o 16 35 o o - 16 51 o o o 16 33 o o o 17 32 o o o 17 50 o o o 17 36 o o o 17 34 o o + 18 49 o o o 18 20 o o o 18 50 o o o 18 25 o o o 19 21 o o o 19 24 o o o 19 51 - o o 19 48 o o o 20 42 o o o 20 25 o - o 20 50 o o o 21 24 o - o 22 54 o o o 22 46 o o o 22 27 o + o 23 28 o o o 23 46 o o + 23 49 o o o 23 47 o o o 23 26 o + o 24 51 - o o 24 46 o o o 25 50 o o o 26 55 o o o 26 42 o o o 27 48 o o o 27 43 o o o 27 42 o o - 27 29 o o o 28 55 o o o 29 54 o o o 30 53 o o o 31 52 + o o 32 50 o o o 33 51 o o o 34 37 o o o 35 36 o o o 38 50 o o o 39 51 o o o 43 48 o o o 47 49 o o o 48 54 o o o 49 55 o o o 
Ni2ZnP2O9 crystallizes in the triclinic P1 space group. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to one Zn(4), one P(2), one P(7), one O(1), one O(11), one O(23), one O(28), and one O(34) atom. The Ni(1)-Zn(4) bond length is 2.32 Å. The Ni(1)-P(2) bond length is 2.06 Å. The Ni(1)-P(7) bond length is 2.36 Å. The Ni(1)-O(1) bond length is 2.17 Å. The Ni(1)-O(11) bond length is 2.09 Å. The Ni(1)-O(23) bond length is 2.26 Å. The Ni(1)-O(28) bond length is 2.26 Å. The Ni(1)-O(34) bond length is 2.28 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ni(6), one Zn(2), one P(1), one P(8), one O(12), one O(24), one O(27), one O(33), and one O(5) atom. The Ni(2)-Ni(6) bond length is 2.05 Å. The Ni(2)-Zn(2) bond length is 2.32 Å. The Ni(2)-P(1) bond length is 2.06 Å. The Ni(2)-P(8) bond length is 2.36 Å. The Ni(2)-O(12) bond length is 2.09 Å. The Ni(2)-O(24) bond length is 2.26 Å. The Ni(2)-O(27) bond length is 2.26 Å. The Ni(2)-O(33) bond length is 2.28 Å. The Ni(2)-O(5) bond length is 2.17 Å. In the third Ni site, Ni(3) is bonded in a single-bond geometry to one O(14) atom. The Ni(3)-O(14) bond length is 1.02 Å. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to one O(13) atom. The Ni(4)-O(13) bond length is 1.02 Å. In the fifth Ni site, Ni(5) is bonded in a 3-coordinate geometry to one Ni(8), one O(3), and one O(4) atom. The Ni(5)-Ni(8) bond length is 0.74 Å. The Ni(5)-O(3) bond length is 2.06 Å. The Ni(5)-O(4) bond length is 1.91 Å. In the sixth Ni site, Ni(6) is bonded in a 1-coordinate geometry to one Ni(2), one Ni(7), and one O(5) atom. The Ni(6)-Ni(7) bond length is 0.74 Å. The Ni(6)-O(5) bond length is 1.79 Å. In the seventh Ni site, Ni(7) is bonded in a bent 120 degrees geometry to one Ni(6) and one O(2) atom. The Ni(7)-O(2) bond length is 1.79 Å. In the eighth Ni site, Ni(8) is bonded in a 4-coordinate geometry to one Ni(5), one O(4), one O(7), and one O(8) atom. The Ni(8)-O(4) bond length is 2.06 Å. The Ni(8)-O(7) bond length is 2.44 Å. The Ni(8)-O(8) bond length is 2.06 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one O(12), one O(20), and one O(33) atom. The Zn(1)-O(12) bond length is 0.80 Å. The Zn(1)-O(20) bond length is 0.76 Å. The Zn(1)-O(33) bond length is 0.96 Å. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one Ni(2), one O(36), one O(7), and one O(9) atom. The Zn(2)-O(36) bond length is 0.97 Å. The Zn(2)-O(7) bond length is 1.38 Å. The Zn(2)-O(9) bond length is 0.91 Å. In the third Zn site, Zn(3) is bonded in a 3-coordinate geometry to one O(11), one O(19), and one O(34) atom. The Zn(3)-O(11) bond length is 0.80 Å. The Zn(3)-O(19) bond length is 0.76 Å. The Zn(3)-O(34) bond length is 0.96 Å. In the fourth Zn site, Zn(4) is bonded in a 2-coordinate geometry to one Ni(1), one O(10), one O(3), and one O(35) atom. The Zn(4)-O(10) bond length is 0.91 Å. The Zn(4)-O(3) bond length is 1.38 Å. The Zn(4)-O(35) bond length is 0.97 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a distorted rectangular see-saw-like geometry to one Ni(2), one O(24), one O(27), one O(29), and one O(35) atom. The P(1)-O(24) bond length is 1.10 Å. The P(1)-O(27) bond length is 1.10 Å. The P(1)-O(29) bond length is 1.03 Å. The P(1)-O(35) bond length is 1.15 Å. In the second P site, P(2) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1), one O(23), one O(28), one O(30), and one O(36) atom. The P(2)-O(23) bond length is 1.10 Å. The P(2)-O(28) bond length is 1.10 Å. The P(2)-O(30) bond length is 1.03 Å. The P(2)-O(36) bond length is 1.15 Å. In the third P site, P(3) is bonded in a distorted T-shaped geometry to one O(22), one O(25), and one O(33) atom. The P(3)-O(22) bond length is 1.10 Å. The P(3)-O(25) bond length is 1.10 Å. The P(3)-O(33) bond length is 0.90 Å. In the fourth P site, P(4) is bonded in a distorted T-shaped geometry to one O(21), one O(26), and one O(34) atom. The P(4)-O(21) bond length is 1.10 Å. The P(4)-O(26) bond length is 1.10 Å. The P(4)-O(34) bond length is 0.90 Å. In the fifth P site, P(5) is bonded in a distorted rectangular see-saw-like geometry to one O(14), one O(16), one O(18), and one O(32) atom. The P(5)-O(14) bond length is 2.04 Å. The P(5)-O(16) bond length is 2.08 Å. The P(5)-O(18) bond length is 2.15 Å. The P(5)-O(32) bond length is 1.96 Å. In the sixth P site, P(6) is bonded in a 4-coordinate geometry to one O(13), one O(15), one O(17), and one O(31) atom. The P(6)-O(13) bond length is 2.04 Å. The P(6)-O(15) bond length is 2.08 Å. The P(6)-O(17) bond length is 2.15 Å. The P(6)-O(31) bond length is 1.96 Å. In the seventh P site, P(7) is bonded in a 4-coordinate geometry to one Ni(1), one O(1), one O(30), one O(31), and one O(6) atom. The P(7)-O(1) bond length is 2.08 Å. The P(7)-O(30) bond length is 1.77 Å. The P(7)-O(31) bond length is 1.64 Å. The P(7)-O(6) bond length is 2.08 Å. In the eighth P site, P(8) is bonded in a 4-coordinate geometry to one Ni(2), one O(2), one O(29), one O(32), and one O(5) atom. The P(8)-O(2) bond length is 2.08 Å. The P(8)-O(29) bond length is 1.77 Å. The P(8)-O(32) bond length is 1.64 Å. The P(8)-O(5) bond length is 2.08 Å. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ni(1) and one P(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(7) and one P(8) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ni(5), one Zn(4), one O(27), and one O(35) atom. The O(3)-O(27) bond length is 1.49 Å. The O(3)-O(35) bond length is 1.31 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ni(5) and one Ni(8) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(6), and one P(8) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(7) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ni(8) and one Zn(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ni(8) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Zn(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Zn(4) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Ni(1) and one Zn(3) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Ni(2) and one Zn(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ni(4) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ni(3) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one P(6) and one O(18) atom. The O(15)-O(18) bond length is 0.73 Å. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one P(5) and one O(17) atom. The O(16)-O(17) bond length is 0.73 Å. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one P(6) and one O(16) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one P(5) and one O(15) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one Zn(3) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Zn(1) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one P(4) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one P(3) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one Ni(1) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ni(2), one P(1), and one O(29) atom. The O(24)-O(29) bond length is 0.67 Å. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one P(3) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a single-bond geometry to one Ni(2), one P(1), and one O(3) atom. In the twenty-eighth O site, O(28) is bonded in a 2-coordinate geometry to one Ni(1), one P(2), and one O(30) atom. The O(28)-O(30) bond length is 0.67 Å. In the twenty-ninth O site, O(29) is bonded in a 4-coordinate geometry to one P(1), one P(8), one O(24), and one O(35) atom. The O(29)-O(35) bond length is 1.06 Å. In the thirtieth O site, O(30) is bonded in a 4-coordinate geometry to one P(2), one P(7), one O(28), and one O(36) atom. The O(30)-O(36) bond length is 1.06 Å. In the thirty-first O site, O(31) is bonded in a 1-coordinate geometry to one P(6) and one P(7) atom. In the thirty-second O site, O(32) is bonded in a 1-coordinate geometry to one P(5) and one P(8) atom. In the thirty-third O site, O(33) is bonded in a 2-coordinate geometry to one Ni(2), one Zn(1), and one P(3) atom. In the thirty-fourth O site, O(34) is bonded in a distorted single-bond geometry to one Ni(1), one Zn(3), and one P(4) atom. In the thirty-fifth O site, O(35) is bonded in a distorted water-like geometry to one Zn(4), one P(1), one O(29), and one O(3) atom. In the thirty-sixth O site, O(36) is bonded in a distorted water-like geometry to one Zn(2), one P(2), and one O(30) atom.