data_Mg4Ni5(TeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   10.32
_cell_angle_alpha   94.8
_cell_angle_beta   94.8
_cell_angle_gamma   61.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Ni5(TeO6)3
_chemical_formula_sum   'Mg8 Ni10 Te6 O36'
_cell_volume   678.34
_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
  Mg  Mg0  1  0.81  0.75  0.8  1.0
  Mg  Mg1  1  0.19  0.4  0.88  1.0
  Mg  Mg2  1  0.55  0.75  0.34  1.0
  Mg  Mg3  1  0.17  0.4  0.52  1.0
  Mg  Mg4  1  0.69  0.6  0.75  1.0
  Mg  Mg5  1  0.31  0.25  0.93  1.0
  Mg  Mg6  1  0.05  0.25  0.47  1.0
  Mg  Mg7  1  0.67  0.6  0.39  1.0
  Ni  Ni8  1  0.5  0.02  0.5  1.0
  Ni  Ni9  1  0.0  0.98  0.36  1.0
  Ni  Ni10  1  0.86  0.69  0.51  1.0
  Ni  Ni11  1  0.36  0.31  0.65  1.0
  Ni  Ni12  1  0.5  0.69  0.62  1.0
  Ni  Ni13  1  0.68  0.12  0.7  1.0
  Ni  Ni14  1  0.18  0.88  0.57  1.0
  Ni  Ni15  1  1.0  0.31  0.75  1.0
  Ni  Ni16  1  0.36  0.98  0.77  1.0
  Ni  Ni17  1  0.86  0.02  0.91  1.0
  Te  Te18  1  0.33  0.96  0.2  1.0
  Te  Te19  1  0.0  0.0  0.0  1.0
  Te  Te20  1  0.5  0.0  0.13  1.0
  Te  Te21  1  0.84  0.04  0.07  1.0
  Te  Te22  1  0.53  0.04  0.07  1.0
  Te  Te23  1  0.02  0.96  0.2  1.0
  O  O24  1  0.24  0.67  0.22  1.0
  O  O25  1  0.74  0.99  0.76  1.0
  O  O26  1  0.73  0.46  0.05  1.0
  O  O27  1  0.91  0.97  0.7  1.0
  O  O28  1  0.62  0.99  0.64  1.0
  O  O29  1  0.46  0.97  0.43  1.0
  O  O30  1  0.12  0.92  0.59  1.0
  O  O31  1  0.82  0.02  0.81  1.0
  O  O32  1  0.04  0.98  0.46  1.0
  O  O33  1  0.94  0.22  0.67  1.0
  O  O34  1  0.2  0.33  0.23  1.0
  O  O35  1  0.92  0.78  0.59  1.0
  O  O36  1  0.12  0.01  0.5  1.0
  O  O37  1  0.45  0.5  0.35  1.0
  O  O38  1  0.16  0.33  0.17  1.0
  O  O39  1  0.74  0.08  0.68  1.0
  O  O40  1  0.66  0.67  0.04  1.0
  O  O41  1  0.91  0.5  0.05  1.0
  O  O42  1  0.63  0.46  0.08  1.0
  O  O43  1  0.7  0.67  0.1  1.0
  O  O44  1  0.74  0.33  0.09  1.0
  O  O45  1  0.41  0.5  0.92  1.0
  O  O46  1  0.54  0.02  0.59  1.0
  O  O47  1  0.62  0.08  0.72  1.0
  O  O48  1  0.13  0.54  0.22  1.0
  O  O49  1  0.4  0.03  0.84  1.0
  O  O50  1  0.43  0.78  0.81  1.0
  O  O51  1  0.24  0.92  0.55  1.0
  O  O52  1  0.24  0.01  0.63  1.0
  O  O53  1  0.95  0.5  0.21  1.0
  O  O54  1  0.63  0.33  0.05  1.0
  O  O55  1  0.95  0.03  0.56  1.0
  O  O56  1  0.32  0.98  0.68  1.0
  O  O57  1  0.43  0.22  0.46  1.0
  O  O58  1  0.23  0.54  0.18  1.0
  O  O59  1  0.12  0.67  0.18  1.0

data_Mg4Ni5(TeO6)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   10.32
_cell_angle_alpha   85.2
_cell_angle_beta   85.2
_cell_angle_gamma   61.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Ni5(TeO6)3
_chemical_formula_sum   'Mg8 Ni10 Te6 O36'
_cell_volume   678.34
_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
  Mg  Mg0  1  0.19  0.25  0.8  1.0
  Mg  Mg1  1  0.31  0.4  0.75  1.0
  Mg  Mg2  1  0.33  0.4  0.39  1.0
  Mg  Mg3  1  0.45  0.25  0.34  1.0
  Mg  Mg4  1  0.69  0.75  0.93  1.0
  Mg  Mg5  1  0.81  0.6  0.88  1.0
  Mg  Mg6  1  0.83  0.6  0.52  1.0
  Mg  Mg7  1  0.95  0.75  0.47  1.0
  Ni  Ni8  1  0.0  0.69  0.75  1.0
  Ni  Ni9  1  0.14  0.31  0.51  1.0
  Ni  Ni10  1  0.14  0.98  0.91  1.0
  Ni  Ni11  1  0.32  0.88  0.7  1.0
  Ni  Ni12  1  0.5  0.31  0.62  1.0
  Ni  Ni13  1  0.5  0.98  0.5  1.0
  Ni  Ni14  1  0.64  0.02  0.77  1.0
  Ni  Ni15  1  0.64  0.69  0.65  1.0
  Ni  Ni16  1  0.82  0.12  0.57  1.0
  Ni  Ni17  1  1.0  0.02  0.36  1.0
  Te  Te18  1  0.0  0.0  0.0  1.0
  Te  Te19  1  0.16  0.96  0.07  1.0
  Te  Te20  1  0.47  0.96  0.07  1.0
  Te  Te21  1  0.5  0.0  0.13  1.0
  Te  Te22  1  0.67  0.04  0.2  1.0
  Te  Te23  1  0.98  0.04  0.2  1.0
  O  O24  1  0.05  0.97  0.56  1.0
  O  O25  1  0.05  0.5  0.21  1.0
  O  O26  1  0.06  0.78  0.67  1.0
  O  O27  1  0.08  0.22  0.59  1.0
  O  O28  1  0.09  0.5  0.05  1.0
  O  O29  1  0.09  0.03  0.7  1.0
  O  O30  1  0.18  0.98  0.81  1.0
  O  O31  1  0.26  0.92  0.68  1.0
  O  O32  1  0.26  0.67  0.09  1.0
  O  O33  1  0.26  0.01  0.76  1.0
  O  O34  1  0.27  0.54  0.05  1.0
  O  O35  1  0.3  0.33  0.1  1.0
  O  O36  1  0.34  0.33  0.04  1.0
  O  O37  1  0.37  0.54  0.08  1.0
  O  O38  1  0.37  0.67  0.05  1.0
  O  O39  1  0.38  0.01  0.64  1.0
  O  O40  1  0.38  0.92  0.72  1.0
  O  O41  1  0.46  0.98  0.59  1.0
  O  O42  1  0.54  0.03  0.43  1.0
  O  O43  1  0.55  0.5  0.35  1.0
  O  O44  1  0.57  0.22  0.81  1.0
  O  O45  1  0.57  0.78  0.46  1.0
  O  O46  1  0.59  0.5  0.92  1.0
  O  O47  1  0.6  0.97  0.84  1.0
  O  O48  1  0.68  0.02  0.68  1.0
  O  O49  1  0.76  0.08  0.55  1.0
  O  O50  1  0.76  0.99  0.63  1.0
  O  O51  1  0.76  0.33  0.22  1.0
  O  O52  1  0.77  0.46  0.18  1.0
  O  O53  1  0.8  0.67  0.23  1.0
  O  O54  1  0.84  0.67  0.17  1.0
  O  O55  1  0.87  0.46  0.22  1.0
  O  O56  1  0.88  0.99  0.5  1.0
  O  O57  1  0.88  0.33  0.18  1.0
  O  O58  1  0.88  0.08  0.59  1.0
  O  O59  1  0.96  0.02  0.46  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Te Te Te Te Te Te 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
Mg4Ni5(TeO6)3 crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1,7) is bonded in a distorted single-bond geometry to one O(2) atom. The Mg(1,7)-O(2) bond length is 1.91 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Mg(6), one Ni(4), one Ni(8), one O(18), and one O(22) atom. The Mg(2)-Mg(6) bond length is 1.32 Å. The Mg(2)-Ni(4) bond length is 2.81 Å. The Mg(2)-Ni(8) bond length is 2.37 Å. The Mg(2)-O(18) bond length is 2.85 Å. The Mg(2)-O(22) bond length is 2.47 Å. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to one Mg(8), one Te(1), one O(14), and one O(6) atom. The Mg(3)-Mg(8) bond length is 1.32 Å. The Mg(3)-Te(1) bond length is 2.36 Å. The Mg(3)-O(14) bond length is 2.67 Å. The Mg(3)-O(6) bond length is 1.92 Å. In the fourth Mg site, Mg(4,5) is bonded in a 2-coordinate geometry to one Ni(4) and one O(34) atom. The Mg(4,5)-Ni(4) bond length is 1.90 Å. The Mg(4,5)-O(34) bond length is 2.13 Å. In the fifth Mg site, Mg(6) is bonded in a 1-coordinate geometry to one Mg(2), one Te(5), one O(22), and one O(26) atom. The Mg(6)-Te(5) bond length is 2.36 Å. The Mg(6)-O(22) bond length is 2.67 Å. The Mg(6)-O(26) bond length is 1.92 Å. In the sixth Mg site, Mg(8) is bonded in a 3-coordinate geometry to one Mg(3), one Ni(3), one Ni(5), one O(14), and one O(30) atom. The Mg(8)-Ni(3) bond length is 2.37 Å. The Mg(8)-Ni(5) bond length is 2.81 Å. The Mg(8)-O(14) bond length is 2.47 Å. The Mg(8)-O(30) bond length is 2.85 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni(1,9) is bonded in a 3-coordinate geometry to one O(23), one O(34), and one O(6) atom. The Ni(1,9)-O(23) bond length is 1.02 Å. The Ni(1,9)-O(34) bond length is 1.60 Å. The Ni(1,9)-O(6) bond length is 0.91 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Te(6) and one O(9) atom. The Ni(2)-Te(6) bond length is 1.67 Å. The Ni(2)-O(9) bond length is 1.01 Å. In the third Ni site, Ni(3) is bonded in a distorted single-bond geometry to one Mg(8) and one O(12) atom. The Ni(3)-O(12) bond length is 1.34 Å. In the fourth Ni site, Ni(4) is bonded in a 5-coordinate geometry to one Mg(2); one Mg(4,5); one O(23); one O(24,28); and one O(34) atom. The Ni(4)-O(23) bond length is 2.28 Å. The Ni(4)-O(24,28) bond length is 2.32 Å. The Ni(4)-O(34) bond length is 2.05 Å. In the fifth Ni site, Ni(5) is bonded in a 5-coordinate geometry to one Mg(4,5); one Mg(8); one O(24,28); one O(27); and one O(33) atom. The Ni(5)-Mg(4,5) bond length is 1.90 Å. The Ni(5)-O(24,28) bond length is 2.32 Å. The Ni(5)-O(27) bond length is 2.05 Å. The Ni(5)-O(33) bond length is 2.28 Å. In the sixth Ni site, Ni(6,7) is bonded in a distorted bent 120 degrees geometry to one O(2); one O(24,28); and one O(7,16) atom. The Ni(6,7)-O(2) bond length is 1.21 Å. The Ni(6,7)-O(24,28) bond length is 0.78 Å. The Ni(6,7)-O(7,16) bond length is 0.52 Å. In the seventh Ni site, Ni(8) is bonded in a distorted single-bond geometry to one Mg(2) and one O(10) atom. The Ni(8)-O(10) bond length is 1.34 Å. In the eighth Ni site, Ni(10) is bonded in a single-bond geometry to one Te(2), one Te(4), and one O(8) atom. The Ni(10)-Te(2) bond length is 1.44 Å. The Ni(10)-Te(4) bond length is 1.67 Å. The Ni(10)-O(8) bond length is 1.01 Å. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one Mg(3), one Te(3), one Te(6), and one O(6) atom. The Te(1)-Te(3) bond length is 1.82 Å. The Te(1)-Te(6) bond length is 2.71 Å. The Te(1)-O(6) bond length is 2.53 Å. In the second Te site, Te(2) is bonded in a 2-coordinate geometry to one Ni(10), one Te(4), and one Te(6) atom. The Te(2)-Te(4) bond length is 1.48 Å. The Te(2)-Te(6) bond length is 2.12 Å. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Te(1), one Te(5), and one O(20) atom. The Te(3)-Te(5) bond length is 0.91 Å. The Te(3)-O(20) bond length is 2.57 Å. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to one Ni(10), one Te(2), one Te(5), one Te(6), one O(21), and one O(31) atom. The Te(4)-Te(5) bond length is 2.71 Å. The Te(4)-Te(6) bond length is 1.93 Å. The Te(4)-O(21) bond length is 2.22 Å. The Te(4)-O(31) bond length is 2.31 Å. In the fifth Te site, Te(5) is bonded in a 3-coordinate geometry to one Mg(6), one Te(3), one Te(4), and one O(26) atom. The Te(5)-O(26) bond length is 2.53 Å. In the sixth Te site, Te(6) is bonded in a 6-coordinate geometry to one Ni(2), one Te(1), one Te(2), one Te(4), one O(1), and one O(36) atom. The Te(6)-O(1) bond length is 2.31 Å. The Te(6)-O(36) bond length is 2.22 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Te(6); one O(19,35); and one O(36) atom. The O(1)-O(19,35) bond length is 1.13 Å. The O(1)-O(36) bond length is 1.04 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1,7); one Ni(6,7); one O(24,28); one O(7,16); and one O(8) atom. The O(2)-O(24,28) bond length is 1.04 Å. The O(2)-O(7,16) bond length is 1.23 Å. The O(2)-O(8) bond length is 0.98 Å. In the third O site, O(3) is bonded in a 1-coordinate geometry to one O(18); one O(19,35); and one O(21) atom. The O(3)-O(18) bond length is 1.75 Å. The O(3)-O(19,35) bond length is 0.97 Å. The O(3)-O(21) bond length is 1.15 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one O(32); one O(7,16); and one O(8) atom. The O(4)-O(32) bond length is 1.71 Å. The O(4)-O(7,16) bond length is 1.31 Å. The O(4)-O(8) bond length is 1.31 Å. In the fifth O site, O(5,29) is bonded in a distorted bent 120 degrees geometry to one O(23) and one O(24,28) atom. The O(5,29)-O(23) bond length is 0.76 Å. The O(5,29)-O(24,28) bond length is 1.13 Å. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Mg(3); one Ni(1,9); and one Te(1) atom. In the seventh O site, O(7,16) is bonded in a single-bond geometry to one Ni(6,7); one O(13); and one O(32) atom. The O(7,16)-O(13) bond length is 1.23 Å. The O(7,16)-O(32) bond length is 1.31 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ni(10), one O(2), and one O(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ni(2), one O(13), and one O(32) atom. The O(9)-O(13) bond length is 0.98 Å. The O(9)-O(32) bond length is 1.31 Å. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ni(8) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one O(15) and one O(30) atom. The O(11)-O(15) bond length is 0.67 Å. The O(11)-O(30) bond length is 1.93 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Mg(1,7); one Ni(6,7); one O(24,28); one O(7,16); and one O(9) atom. The O(13)-Mg(1,7) bond length is 1.91 Å. The O(13)-Ni(6,7) bond length is 1.21 Å. The O(13)-O(24,28) bond length is 1.04 Å. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Mg(3) and one Mg(8) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one O(11) and one O(30) atom. The O(15)-O(30) bond length is 1.76 Å. In the sixteenth O site, O(17) is bonded in a single-bond geometry to one O(18) and one O(20) atom. The O(17)-O(18) bond length is 1.93 Å. The O(17)-O(20) bond length is 0.67 Å. In the seventeenth O site, O(18) is bonded in a 5-coordinate geometry to one Mg(2), one O(17), one O(20), one O(3), and one O(30) atom. The O(18)-O(20) bond length is 1.76 Å. The O(18)-O(30) bond length is 1.67 Å. In the eighteenth O site, O(19,35) is bonded in a 3-coordinate geometry to one O(21), one O(3), and one O(31) atom. The O(19,35)-O(21) bond length is 1.04 Å. The O(19,35)-O(31) bond length is 1.13 Å. In the nineteenth O site, O(20) is bonded in a single-bond geometry to one Te(3), one O(17), and one O(18) atom. In the twentieth O site, O(21) is bonded in a 4-coordinate geometry to one Te(4); one O(19,35); one O(3); and one O(31) atom. The O(21)-O(31) bond length is 1.04 Å. In the twenty-first O site, O(22) is bonded in a 2-coordinate geometry to one Mg(2) and one Mg(6) atom. In the twenty-second O site, O(23) is bonded in a distorted single-bond geometry to one Ni(1,9); one Ni(4); and one O(5,29) atom. In the twenty-third O site, O(24,28) is bonded in a single-bond geometry to one Ni(4); one Ni(6,7); one O(2); and one O(5,29) atom. In the twenty-fourth O site, O(25) is bonded in a 1-coordinate geometry to one O(19,35); one O(30); and one O(36) atom. The O(25)-O(19,35) bond length is 0.97 Å. The O(25)-O(30) bond length is 1.75 Å. The O(25)-O(36) bond length is 1.15 Å. In the twenty-fifth O site, O(26) is bonded in a distorted single-bond geometry to one Mg(6); one Ni(1,9); and one Te(5) atom. The O(26)-Ni(1,9) bond length is 0.91 Å. In the twenty-sixth O site, O(27) is bonded in a 3-coordinate geometry to one Mg(4,5); one Ni(1,9); and one Ni(5) atom. The O(27)-Mg(4,5) bond length is 2.13 Å. The O(27)-Ni(1,9) bond length is 1.60 Å. In the twenty-seventh O site, O(30) is bonded in a 5-coordinate geometry to one Mg(8), one O(11), one O(15), one O(18), and one O(25) atom. In the twenty-eighth O site, O(31) is bonded in a 3-coordinate geometry to one Te(4); one O(19,35); and one O(21) atom. In the twenty-ninth O site, O(32) is bonded in a 3-coordinate geometry to one O(4); one O(7,16); and one O(9) atom. In the thirtieth O site, O(33) is bonded in a distorted single-bond geometry to one Ni(1,9); one Ni(5); and one O(5,29) atom. The O(33)-Ni(1,9) bond length is 1.02 Å. The O(33)-O(5,29) bond length is 0.76 Å. In the thirty-first O site, O(34) is bonded in a 3-coordinate geometry to one Mg(4,5); one Ni(1,9); and one Ni(4) atom. In the thirty-second O site, O(36) is bonded in a 4-coordinate geometry to one Te(6); one O(1); one O(19,35); and one O(25) atom. The O(36)-O(19,35) bond length is 1.04 Å.