data_MgNiMoP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.16
_cell_length_b   6.47
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiMoP2O9
_chemical_formula_sum   'Mg4 Ni4 Mo4 P8 O36'
_cell_volume   697.31
_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
  Mg  Mg0  1  0.1  0.85  0.22  1.0
  Mg  Mg1  1  0.02  0.85  0.21  1.0
  Mg  Mg2  1  0.06  0.62  0.4  1.0
  Mg  Mg3  1  0.14  0.62  0.41  1.0
  Ni  Ni4  1  0.0  0.23  0.0  1.0
  Ni  Ni5  1  0.08  0.23  0.81  1.0
  Ni  Ni6  1  0.08  0.0  0.81  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0
  Mo  Mo8  1  0.5  0.85  0.73  1.0
  Mo  Mo9  1  0.66  0.62  0.89  1.0
  Mo  Mo10  1  0.73  0.62  0.54  1.0
  Mo  Mo11  1  0.42  0.85  0.08  1.0
  P  P12  1  0.1  0.62  0.65  1.0
  P  P13  1  0.06  0.85  0.97  1.0
  P  P14  1  0.14  0.85  0.46  1.0
  P  P15  1  0.02  0.62  0.16  1.0
  P  P16  1  0.75  0.85  0.88  1.0
  P  P17  1  0.41  0.62  0.74  1.0
  P  P18  1  0.49  0.62  0.69  1.0
  P  P19  1  0.67  0.85  0.93  1.0
  O  O20  1  0.19  0.28  0.69  1.0
  O  O21  1  0.97  0.51  0.93  1.0
  O  O22  1  0.89  0.19  0.88  1.0
  O  O23  1  0.26  0.96  0.74  1.0
  O  O24  1  0.97  0.19  0.93  1.0
  O  O25  1  0.19  0.96  0.69  1.0
  O  O26  1  0.26  0.28  0.74  1.0
  O  O27  1  0.89  0.51  0.88  1.0
  O  O28  1  0.66  0.62  0.55  1.0
  O  O29  1  0.5  0.85  0.07  1.0
  O  O30  1  0.42  0.85  0.36  1.0
  O  O31  1  0.74  0.62  0.26  1.0
  O  O32  1  0.26  0.85  0.97  1.0
  O  O33  1  0.9  0.62  0.64  1.0
  O  O34  1  0.97  0.62  0.78  1.0
  O  O35  1  0.18  0.85  0.83  1.0
  O  O36  1  0.65  0.85  0.58  1.0
  O  O37  1  0.5  0.62  0.04  1.0
  O  O38  1  0.58  0.62  0.39  1.0
  O  O39  1  0.57  0.85  0.23  1.0
  O  O40  1  0.04  0.79  0.94  1.0
  O  O41  1  0.12  0.02  0.68  1.0
  O  O42  1  0.04  0.68  0.75  1.0
  O  O43  1  0.12  0.44  0.87  1.0
  O  O44  1  0.12  0.68  0.68  1.0
  O  O45  1  0.04  0.44  0.94  1.0
  O  O46  1  0.12  0.79  0.87  1.0
  O  O47  1  0.04  0.02  0.75  1.0
  O  O48  1  0.75  0.85  0.42  1.0
  O  O49  1  0.4  0.62  0.2  1.0
  O  O50  1  0.33  0.62  0.61  1.0
  O  O51  1  0.83  0.85  0.01  1.0
  O  O52  1  0.02  0.85  0.51  1.0
  O  O53  1  0.14  0.62  0.1  1.0
  O  O54  1  0.06  0.62  0.7  1.0
  O  O55  1  0.1  0.85  0.91  1.0

data_MgNiMoP2O9
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.47
_cell_length_b   7.62
_cell_length_c   14.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiMoP2O9
_chemical_formula_sum   'Mg4 Ni4 Mo4 P8 O36'
_cell_volume   697.31
_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
  Mg  Mg0  1  0.62  0.4  0.06  1.0
  Mg  Mg1  1  0.62  0.41  0.14  1.0
  Mg  Mg2  1  0.85  0.21  0.02  1.0
  Mg  Mg3  1  0.85  0.22  0.1  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.81  0.08  1.0
  Ni  Ni6  1  0.23  0.0  -0.0  1.0
  Ni  Ni7  1  0.23  0.81  0.08  1.0
  Mo  Mo8  1  0.62  0.54  0.73  1.0
  Mo  Mo9  1  0.62  0.89  0.66  1.0
  Mo  Mo10  1  0.85  0.08  0.42  1.0
  Mo  Mo11  1  0.85  0.73  0.5  1.0
  P  P12  1  0.62  0.16  0.02  1.0
  P  P13  1  0.62  0.65  0.1  1.0
  P  P14  1  0.62  0.69  0.49  1.0
  P  P15  1  0.62  0.74  0.41  1.0
  P  P16  1  0.85  0.46  0.14  1.0
  P  P17  1  0.85  0.88  0.75  1.0
  P  P18  1  0.85  0.93  0.67  1.0
  P  P19  1  0.85  0.97  0.06  1.0
  O  O20  1  0.02  0.68  0.12  1.0
  O  O21  1  0.02  0.75  0.04  1.0
  O  O22  1  0.19  0.88  0.89  1.0
  O  O23  1  0.19  0.93  0.97  1.0
  O  O24  1  0.28  0.69  0.19  1.0
  O  O25  1  0.28  0.74  0.26  1.0
  O  O26  1  0.44  0.87  0.12  1.0
  O  O27  1  0.44  0.94  0.04  1.0
  O  O28  1  0.51  0.88  0.89  1.0
  O  O29  1  0.51  0.93  0.97  1.0
  O  O30  1  0.62  0.04  0.5  1.0
  O  O31  1  0.62  0.1  0.14  1.0
  O  O32  1  0.62  0.2  0.4  1.0
  O  O33  1  0.62  0.26  0.74  1.0
  O  O34  1  0.62  0.39  0.58  1.0
  O  O35  1  0.62  0.55  0.66  1.0
  O  O36  1  0.62  0.61  0.33  1.0
  O  O37  1  0.62  0.64  0.9  1.0
  O  O38  1  0.62  0.7  0.06  1.0
  O  O39  1  0.62  0.78  0.97  1.0
  O  O40  1  0.68  0.68  0.12  1.0
  O  O41  1  0.68  0.75  0.04  1.0
  O  O42  1  0.79  0.87  0.12  1.0
  O  O43  1  0.79  0.94  0.04  1.0
  O  O44  1  0.85  0.01  0.83  1.0
  O  O45  1  0.85  0.07  0.5  1.0
  O  O46  1  0.85  0.23  0.57  1.0
  O  O47  1  0.85  0.36  0.42  1.0
  O  O48  1  0.85  0.42  0.75  1.0
  O  O49  1  0.85  0.51  0.02  1.0
  O  O50  1  0.85  0.58  0.65  1.0
  O  O51  1  0.85  0.83  0.18  1.0
  O  O52  1  0.85  0.91  0.1  1.0
  O  O53  1  0.85  0.97  0.26  1.0
  O  O54  1  0.96  0.69  0.19  1.0
  O  O55  1  0.96  0.74  0.26  1.0

Mg Mg Mg Mg Ni Ni Ni Ni Mo Mo Mo Mo 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
MgMoNiP2O9 crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Mg(2), one P(2), one P(3), and one O(34) atom. The Mg(1)-Mg(2) bond length is 1.11 Å. The Mg(1)-P(2) bond length is 1.96 Å. The Mg(1)-P(3) bond length is 1.90 Å. The Mg(1)-O(34) bond length is 1.81 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(4), one P(2), one P(4), and one O(33) atom. The Mg(2)-Ni(4) bond length is 1.90 Å. The Mg(2)-P(2) bond length is 1.90 Å. The Mg(2)-P(4) bond length is 1.55 Å. The Mg(2)-O(33) bond length is 2.31 Å. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to one Mg(4) and one O(33) atom. The Mg(3)-Mg(4) bond length is 1.11 Å. The Mg(3)-O(33) bond length is 1.81 Å. In the fourth Mg site, Mg(4) is bonded in a 4-coordinate geometry to one Mg(3), one P(1), one P(3), and one O(34) atom. The Mg(4)-P(1) bond length is 1.90 Å. The Mg(4)-P(3) bond length is 1.55 Å. The Mg(4)-O(34) bond length is 2.31 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1,2) is bonded in a 3-coordinate geometry to one P(7); one O(17,18); and one O(9,10) atom. The Mo(1,2)-P(7) bond length is 1.55 Å. The Mo(1,2)-O(17,18) bond length is 2.43 Å. The Mo(1,2)-O(9,10) bond length is 2.60 Å. In the second Mo site, Mo(3) is bonded in a 2-coordinate geometry to one O(11,12); one O(14); one O(17,18); one O(29,30); and one O(9,10) atom. The Mo(3)-O(11,12) bond length is 2.10 Å. The Mo(3)-O(14) bond length is 2.43 Å. The Mo(3)-O(17,18) bond length is 1.94 Å. The Mo(3)-O(29,30) bond length is 1.77 Å. The Mo(3)-O(9,10) bond length is 1.09 Å. In the third Mo site, Mo(4) is bonded in a 2-coordinate geometry to one O(11,12); one O(13); one O(17,18); one O(29,30); and one O(9,10) atom. The Mo(4)-O(11,12) bond length is 2.10 Å. The Mo(4)-O(13) bond length is 2.43 Å. The Mo(4)-O(17,18) bond length is 1.94 Å. The Mo(4)-O(29,30) bond length is 1.77 Å. The Mo(4)-O(9,10) bond length is 1.09 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one O(2), one O(26), and one O(5) atom. The Ni(1)-O(2) bond length is 1.91 Å. The Ni(1)-O(26) bond length is 1.54 Å. The Ni(1)-O(5) bond length is 0.73 Å. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one O(1), one O(24), one O(26), one O(28), and one O(5) atom. The Ni(2)-O(1) bond length is 1.80 Å. The Ni(2)-O(24) bond length is 1.54 Å. The Ni(2)-O(26) bond length is 1.77 Å. The Ni(2)-O(28) bond length is 1.54 Å. The Ni(2)-O(5) bond length is 1.80 Å. In the third Ni site, Ni(3) is bonded in a distorted single-bond geometry to one O(16), one O(22), one O(28), and one O(36) atom. The Ni(3)-O(16) bond length is 1.77 Å. The Ni(3)-O(22) bond length is 1.15 Å. The Ni(3)-O(28) bond length is 0.74 Å. The Ni(3)-O(36) bond length is 1.29 Å. In the fourth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Mg(2), one P(2), and one O(5) atom. The Ni(4)-P(2) bond length is 1.29 Å. The Ni(4)-O(5) bond length is 1.40 Å. There are seven inequivalent P sites. In the first P site, P(1) is bonded in a distorted L-shaped geometry to one Mg(4), one O(25), and one O(35) atom. The P(1)-O(25) bond length is 0.51 Å. The P(1)-O(35) bond length is 0.71 Å. In the second P site, P(2) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Ni(4), one O(21), and one O(36) atom. The P(2)-O(21) bond length is 0.51 Å. The P(2)-O(36) bond length is 0.71 Å. In the third P site, P(3) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(4), one O(33), and one O(6) atom. The P(3)-O(33) bond length is 1.72 Å. The P(3)-O(6) bond length is 2.02 Å. In the fourth P site, P(4) is bonded in a 2-coordinate geometry to one Mg(2), one O(2), one O(26), and one O(34) atom. The P(4)-O(2) bond length is 2.02 Å. The P(4)-O(26) bond length is 2.04 Å. The P(4)-O(34) bond length is 1.72 Å. In the fifth P site, P(5,6) is bonded in a distorted single-bond geometry to one P(8) and one O(32) atom. The P(5,6)-P(8) bond length is 1.18 Å. The P(5,6)-O(32) bond length is 1.53 Å. In the sixth P site, P(7) is bonded in an L-shaped geometry to one Mo(1,2) and one P(5,6) atom. The P(7)-P(5,6) bond length is 1.18 Å. In the seventh P site, P(8) is bonded in an L-shaped geometry to one Mo(1,2) and one P(5,6) atom. The P(8)-Mo(1,2) bond length is 1.55 Å. There are thirty-one inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one O(7) atom. The O(1)-O(7) bond length is 1.18 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ni(1), one P(4), one O(15), one O(26), and one O(8) atom. The O(2)-O(15) bond length is 1.32 Å. The O(2)-O(26) bond length is 1.08 Å. The O(2)-O(8) bond length is 1.18 Å. In the third O site, O(3) is bonded in a single-bond geometry to one O(5) atom. The O(3)-O(5) bond length is 1.18 Å. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one O(16) and one O(6) atom. The O(4)-O(16) bond length is 1.54 Å. The O(4)-O(6) bond length is 1.18 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one Ni(4), and one O(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one P(3), one O(16), one O(22), and one O(4) atom. The O(6)-O(16) bond length is 1.32 Å. The O(6)-O(22) bond length is 1.08 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one O(1) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one O(2) atom. In the ninth O site, O(9,10) is bonded in a single-bond geometry to one Mo(1,2); one Mo(3); one O(17,18); and one O(19,20) atom. The O(9,10)-O(17,18) bond length is 1.53 Å. The O(9,10)-O(19,20) bond length is 1.62 Å. In the tenth O site, O(11,12) is bonded in a 2-coordinate geometry to one Mo(4) and one O(29,30) atom. The O(11,12)-O(29,30) bond length is 1.95 Å. In the eleventh O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one O(16) atom. The O(13)-O(16) bond length is 1.53 Å. In the twelfth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one O(15) atom. The O(14)-O(15) bond length is 1.53 Å. In the thirteenth O site, O(15) is bonded in a 1-coordinate geometry to one O(14), one O(2), and one O(23) atom. The O(15)-O(23) bond length is 1.00 Å. In the fourteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ni(3), one O(13), one O(27), one O(4), and one O(6) atom. The O(16)-O(27) bond length is 1.00 Å. In the fifteenth O site, O(17,18) is bonded in a 4-coordinate geometry to one Mo(1,2); one Mo(3); one O(29,30); and one O(9,10) atom. The O(17,18)-O(29,30) bond length is 1.88 Å. In the sixteenth O site, O(19,20) is bonded in a bent 120 degrees geometry to one O(19,20) and one O(9,10) atom. The O(19,20)-O(19,20) bond length is 1.94 Å. In the seventeenth O site, O(21) is bonded in a single-bond geometry to one P(2) atom. In the eighteenth O site, O(22) is bonded in a distorted single-bond geometry to one Ni(3) and one O(6) atom. In the nineteenth O site, O(23) is bonded in a distorted single-bond geometry to one O(15) and one O(35) atom. The O(23)-O(35) bond length is 0.60 Å. In the twentieth O site, O(24) is bonded in a 2-coordinate geometry to one Ni(2) and one O(26) atom. The O(24)-O(26) bond length is 1.24 Å. In the twenty-first O site, O(25) is bonded in a single-bond geometry to one P(1) atom. In the twenty-second O site, O(26) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(2), one P(4), one O(2), and one O(24) atom. In the twenty-third O site, O(27) is bonded in a distorted single-bond geometry to one O(16) and one O(36) atom. The O(27)-O(36) bond length is 0.60 Å. In the twenty-fourth O site, O(28) is bonded in a single-bond geometry to one Ni(2) and one Ni(3) atom. In the twenty-fifth O site, O(29,30) is bonded in a single-bond geometry to one Mo(3); one O(11,12); and one O(17,18) atom. In the twenty-sixth O site, O(31) is bonded in a single-bond geometry to one P(5,6) atom. The O(31)-P(5,6) bond length is 1.53 Å. In the twenty-seventh O site, O(32) is bonded in a single-bond geometry to one P(5,6) atom. In the twenty-eighth O site, O(33) is bonded in a 2-coordinate geometry to one Mg(2), one Mg(3), and one P(3) atom. In the twenty-ninth O site, O(34) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(4), and one P(4) atom. In the thirtieth O site, O(35) is bonded in a distorted bent 150 degrees geometry to one P(1) and one O(23) atom. In the thirty-first O site, O(36) is bonded in a 3-coordinate geometry to one Ni(3), one P(2), and one O(27) atom.