The compound described by Ba2MgMo4(P2O7)4 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(19), one O(21), one O(22), one O(23), one O(3), and one O(8) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(11), one O(2), one O(20), one O(24), one O(26), one O(27), one O(28), one O(4), one O(7), and one O(9) atom. Mg(1) is bonded to one O(12), one O(14), one O(15), one O(25), and one O(5) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Mo(3)O6 octahedra, and  an edgeedge with one P(6)O4 tetrahedra. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(24), one O(26), one O(4), and one O(9) atom. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(23), one O(25), and one O(3) atom. In the third Mo site, Mo(3) is bonded to one O(15), one O(16), one O(21), one O(28), one O(5), and one O(6) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. In the fourth Mo site, Mo(4) is bonded to one O(17), one O(18), one O(19), one O(20), one O(7), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. In the third P site, P(3) is bonded to one O(11), one O(22), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth P site, P(4) is bonded to one O(12), one O(27), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth P site, P(5) is bonded to one O(13), one O(18), one O(26), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the sixth P site, P(6) is bonded to one O(14), one O(17), one O(21), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-47°. In the seventh P site, P(7) is bonded to one O(16), one O(20), one O(22), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the eighth P site, P(8) is bonded to one O(15), one O(19), one O(23), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-56°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(4), and one P(4) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Ba(2), one Mo(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Mo(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mg(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(1), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one P(2), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(3), and one P(8) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(4), and one P(8) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(4), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(3), and one P(7) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(2), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(5) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Ba(2), one P(4), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(3), and one P(5) atom. is represented by the CIF file [CIF]
data_Ba2MgMo4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.114
_cell_length_b   8.024
_cell_length_c   10.248
_cell_angle_alpha   77.902
_cell_angle_beta   76.280
_cell_angle_gamma   84.680
_symmetry_Int_Tables_number   1
_cell_volume   633.137
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.998  0.516  0.984  1.0
  Ba  Ba1  1  0.492  0.009  0.525  1.0
  Mg  Mg2  1  0.601  0.900  0.081  1.0
  Mo  Mo3  1  0.008  0.002  0.498  1.0
  Mo  Mo4  1  0.014  0.007  0.011  1.0
  Mo  Mo5  1  0.459  0.534  0.256  1.0
  Mo  Mo6  1  0.561  0.460  0.742  1.0
  P  P7  1  0.806  0.718  0.292  1.0
  P  P8  1  0.255  0.207  0.208  1.0
  P  P9  1  0.210  0.283  0.715  1.0
  P  P10  1  0.715  0.809  0.790  1.0
  P  P11  1  0.745  0.359  0.436  1.0
  P  P12  1  0.626  0.249  0.046  1.0
  P  P13  1  0.269  0.643  0.563  1.0
  P  P14  1  0.368  0.735  0.938  1.0
  O  O15  1  0.944  0.770  0.162  1.0
  O  O16  1  0.248  0.065  0.335  1.0
  O  O17  1  0.081  0.244  0.854  1.0
  O  O18  1  0.773  0.943  0.663  1.0
  O  O19  1  0.629  0.732  0.247  1.0
  O  O20  1  0.275  0.385  0.232  1.0
  O  O21  1  0.396  0.273  0.731  1.0
  O  O22  1  0.745  0.623  0.774  1.0
  O  O23  1  0.791  0.806  0.409  1.0
  O  O24  1  0.122  0.211  0.127  1.0
  O  O25  1  0.194  0.184  0.610  1.0
  O  O26  1  0.767  0.832  0.921  1.0
  O  O27  1  0.846  0.513  0.325  1.0
  O  O28  1  0.444  0.155  0.107  1.0
  O  O29  1  0.415  0.744  0.075  1.0
  O  O30  1  0.280  0.624  0.416  1.0
  O  O31  1  0.659  0.279  0.892  1.0
  O  O32  1  0.743  0.386  0.579  1.0
  O  O33  1  0.377  0.552  0.912  1.0
  O  O34  1  0.445  0.640  0.598  1.0
  O  O35  1  0.637  0.407  0.104  1.0
  O  O36  1  0.162  0.490  0.669  1.0
  O  O37  1  0.197  0.819  0.923  1.0
  O  O38  1  0.172  0.806  0.596  1.0
  O  O39  1  0.742  0.097  0.096  1.0
  O  O40  1  0.838  0.194  0.404  1.0
  O  O41  1  0.505  0.849  0.820  1.0
  O  O42  1  0.564  0.363  0.407  1.0
[/CIF]
.
The compound described by Ba2MgMo4(P2O7)4 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(19), one O(21), one O(22), one O(23), one O(3), and one O(8) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(11), one O(2), one O(20), one O(24), one O(26), one O(27), one O(28), one O(4), one O(7), and one O(9) atom. Mg(1) is bonded to one O(12), one O(14), one O(15), one O(25), and one O(5) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Mo(3)O6 octahedra, and  an edgeedge with one P(6)O4 tetrahedra. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(24), one O(26), one O(4), and one O(9) atom. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(23), one O(25), and one O(3) atom. In the third Mo site, Mo(3) is bonded to one O(15), one O(16), one O(21), one O(28), one O(5), and one O(6) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. In the fourth Mo site, Mo(4) is bonded to one O(17), one O(18), one O(19), one O(20), one O(7), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. In the third P site, P(3) is bonded to one O(11), one O(22), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth P site, P(4) is bonded to one O(12), one O(27), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth P site, P(5) is bonded to one O(13), one O(18), one O(26), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the sixth P site, P(6) is bonded to one O(14), one O(17), one O(21), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-47°. In the seventh P site, P(7) is bonded to one O(16), one O(20), one O(22), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the eighth P site, P(8) is bonded to one O(15), one O(19), one O(23), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-56°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(4), and one P(4) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Ba(2), one Mo(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Mo(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mg(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(1), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one P(2), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(3), and one P(8) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(4), and one P(8) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(4), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(3), and one P(7) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(2), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(5) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Ba(2), one P(4), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(3), and one P(5) atom. is represented by the CIF file [CIF]
data_Ba2MgMo4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.114
_cell_length_b   8.024
_cell_length_c   10.248
_cell_angle_alpha   77.902
_cell_angle_beta   76.280
_cell_angle_gamma   84.680
_symmetry_Int_Tables_number   1
_cell_volume   633.137
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.998  0.516  0.984  1.0
  Ba  Ba1  1  0.492  0.009  0.525  1.0
  Mg  Mg2  1  0.601  0.900  0.081  1.0
  Mo  Mo3  1  0.008  0.002  0.498  1.0
  Mo  Mo4  1  0.014  0.007  0.011  1.0
  Mo  Mo5  1  0.459  0.534  0.256  1.0
  Mo  Mo6  1  0.561  0.460  0.742  1.0
  P  P7  1  0.806  0.718  0.292  1.0
  P  P8  1  0.255  0.207  0.208  1.0
  P  P9  1  0.210  0.283  0.715  1.0
  P  P10  1  0.715  0.809  0.790  1.0
  P  P11  1  0.745  0.359  0.436  1.0
  P  P12  1  0.626  0.249  0.046  1.0
  P  P13  1  0.269  0.643  0.563  1.0
  P  P14  1  0.368  0.735  0.938  1.0
  O  O15  1  0.944  0.770  0.162  1.0
  O  O16  1  0.248  0.065  0.335  1.0
  O  O17  1  0.081  0.244  0.854  1.0
  O  O18  1  0.773  0.943  0.663  1.0
  O  O19  1  0.629  0.732  0.247  1.0
  O  O20  1  0.275  0.385  0.232  1.0
  O  O21  1  0.396  0.273  0.731  1.0
  O  O22  1  0.745  0.623  0.774  1.0
  O  O23  1  0.791  0.806  0.409  1.0
  O  O24  1  0.122  0.211  0.127  1.0
  O  O25  1  0.194  0.184  0.610  1.0
  O  O26  1  0.767  0.832  0.921  1.0
  O  O27  1  0.846  0.513  0.325  1.0
  O  O28  1  0.444  0.155  0.107  1.0
  O  O29  1  0.415  0.744  0.075  1.0
  O  O30  1  0.280  0.624  0.416  1.0
  O  O31  1  0.659  0.279  0.892  1.0
  O  O32  1  0.743  0.386  0.579  1.0
  O  O33  1  0.377  0.552  0.912  1.0
  O  O34  1  0.445  0.640  0.598  1.0
  O  O35  1  0.637  0.407  0.104  1.0
  O  O36  1  0.162  0.490  0.669  1.0
  O  O37  1  0.197  0.819  0.923  1.0
  O  O38  1  0.172  0.806  0.596  1.0
  O  O39  1  0.742  0.097  0.096  1.0
  O  O40  1  0.838  0.194  0.404  1.0
  O  O41  1  0.505  0.849  0.820  1.0
  O  O42  1  0.564  0.363  0.407  1.0
[/CIF]
.