The material described by Ba4MgMn4(P2O7)4 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(14), one O(19), one O(20), one O(26), one O(28), one O(5), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(10), one O(13), one O(14), one O(19), one O(20), one O(24), one O(25), one O(5), and one O(6) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(11), one O(16), one O(17), one O(18), one O(21), one O(23), one O(7), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(17), one O(18), one O(22), one O(27), one O(7), and one O(8) atom. Mg(1) is bonded in a 2-coordinate geometry to one O(1) and one O(28) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(16), one O(17), one O(21), and one O(25) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(19), one O(27), and one O(28) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(18), one O(22), one O(26), and one O(7) atom. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(20), one O(23), one O(24), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(2), one O(26), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(8)O4 tetrahedra and  a cornercorner with one Mn(4)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(1), one O(10), one O(16), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, and corners with two equivalent Mn(1)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(11), one O(13), one O(23), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one P(6)O4 tetrahedra and corners with two equivalent Mn(4)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(27), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and corners with two equivalent Mn(2)O5 trigonal bipyramids. In the fifth P site, P(5) is bonded to one O(1), one O(20), one O(28), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, and  a cornercorner with one Mn(4)O5 trigonal bipyramid. In the sixth P site, P(6) is bonded to one O(17), one O(22), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra and  a cornercorner with one Mn(1)O5 trigonal bipyramid. In the seventh P site, P(7) is bonded to one O(18), one O(21), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(4)O4 tetrahedra and  a cornercorner with one Mn(1)O5 trigonal bipyramid. In the eighth P site, P(8) is bonded to one O(19), one O(2), one O(24), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, and  a cornercorner with one Mn(4)O5 trigonal bipyramid. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(2), and one P(5) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(8) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one P(4) and one P(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(3) and one P(6) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one P(8) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), one Mn(3), and one P(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(6) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ba(2), one Mn(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ba(4), one Mn(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ba(3), one Mn(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), one Mn(1), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), one Mn(3), and one P(7) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mn(2), and one P(8) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mn(4), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Ba(3), one Mn(1), and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Ba(4), one Mn(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(4), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Mn(4), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(1), and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(3), and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a 2-coordinate geometry to one Ba(4), one Mn(2), and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Ba(1), one Mg(1), one Mn(2), and one P(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4MgMn4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.742
_cell_length_b   8.753
_cell_length_c   13.290
_cell_angle_alpha   91.525
_cell_angle_beta   89.176
_cell_angle_gamma   90.228
_symmetry_Int_Tables_number   1
_cell_volume   667.613
_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  0.773  0.353  0.214  1.0
  Ba  Ba1  1  0.708  0.862  0.278  1.0
  Ba  Ba2  1  0.231  0.643  0.785  1.0
  Ba  Ba3  1  0.289  0.141  0.725  1.0
  Mg  Mg4  1  0.258  0.447  0.535  1.0
  Mn  Mn5  1  0.681  0.828  0.608  1.0
  Mn  Mn6  1  0.315  0.171  0.400  1.0
  Mn  Mn7  1  0.807  0.341  0.892  1.0
  Mn  Mn8  1  0.182  0.665  0.102  1.0
  P  P9  1  0.301  0.304  0.021  1.0
  P  P10  1  0.186  0.816  0.477  1.0
  P  P11  1  0.700  0.701  0.981  1.0
  P  P12  1  0.796  0.181  0.524  1.0
  P  P13  1  0.237  0.557  0.321  1.0
  P  P14  1  0.755  0.947  0.832  1.0
  P  P15  1  0.770  0.442  0.679  1.0
  P  P16  1  0.245  0.054  0.168  1.0
  O  O17  1  0.237  0.638  0.434  1.0
  O  O18  1  0.262  0.130  0.059  1.0
  O  O19  1  0.771  0.358  0.568  1.0
  O  O20  1  0.739  0.874  0.943  1.0
  O  O21  1  0.478  0.582  0.275  1.0
  O  O22  1  0.999  0.081  0.210  1.0
  O  O23  1  0.549  0.407  0.741  1.0
  O  O24  1  0.997  0.915  0.788  1.0
  O  O25  1  0.173  0.413  0.097  1.0
  O  O26  1  0.305  0.917  0.399  1.0
  O  O27  1  0.834  0.593  0.908  1.0
  O  O28  1  0.667  0.078  0.598  1.0
  O  O29  1  0.809  0.703  0.086  1.0
  O  O30  1  0.687  0.183  0.419  1.0
  O  O31  1  0.185  0.304  0.917  1.0
  O  O32  1  0.305  0.817  0.580  1.0
  O  O33  1  0.563  0.871  0.766  1.0
  O  O34  1  0.977  0.378  0.738  1.0
  O  O35  1  0.431  0.130  0.237  1.0
  O  O36  1  0.044  0.630  0.260  1.0
  O  O37  1  0.806  0.611  0.657  1.0
  O  O38  1  0.701  0.117  0.849  1.0
  O  O39  1  0.436  0.671  0.981  1.0
  O  O40  1  0.305  0.885  0.151  1.0
  O  O41  1  0.920  0.827  0.480  1.0
  O  O42  1  0.565  0.332  0.020  1.0
  O  O43  1  0.058  0.151  0.520  1.0
  O  O44  1  0.176  0.391  0.346  1.0
[/CIF]
.
The material described by Ba4MgMn4(P2O7)4 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(14), one O(19), one O(20), one O(26), one O(28), one O(5), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(10), one O(13), one O(14), one O(19), one O(20), one O(24), one O(25), one O(5), and one O(6) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(11), one O(16), one O(17), one O(18), one O(21), one O(23), one O(7), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(17), one O(18), one O(22), one O(27), one O(7), and one O(8) atom. Mg(1) is bonded in a 2-coordinate geometry to one O(1) and one O(28) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(16), one O(17), one O(21), and one O(25) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(19), one O(27), and one O(28) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(18), one O(22), one O(26), and one O(7) atom. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(20), one O(23), one O(24), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(2), one O(26), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(8)O4 tetrahedra and  a cornercorner with one Mn(4)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(1), one O(10), one O(16), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, and corners with two equivalent Mn(1)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(11), one O(13), one O(23), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one P(6)O4 tetrahedra and corners with two equivalent Mn(4)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(27), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and corners with two equivalent Mn(2)O5 trigonal bipyramids. In the fifth P site, P(5) is bonded to one O(1), one O(20), one O(28), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, and  a cornercorner with one Mn(4)O5 trigonal bipyramid. In the sixth P site, P(6) is bonded to one O(17), one O(22), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra and  a cornercorner with one Mn(1)O5 trigonal bipyramid. In the seventh P site, P(7) is bonded to one O(18), one O(21), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(4)O4 tetrahedra and  a cornercorner with one Mn(1)O5 trigonal bipyramid. In the eighth P site, P(8) is bonded to one O(19), one O(2), one O(24), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, and  a cornercorner with one Mn(4)O5 trigonal bipyramid. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(2), and one P(5) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(8) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one P(4) and one P(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(3) and one P(6) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one P(8) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), one Mn(3), and one P(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(6) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ba(2), one Mn(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ba(4), one Mn(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ba(3), one Mn(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), one Mn(1), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), one Mn(3), and one P(7) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mn(2), and one P(8) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mn(4), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Ba(3), one Mn(1), and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Ba(4), one Mn(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(4), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Mn(4), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(1), and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(3), and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a 2-coordinate geometry to one Ba(4), one Mn(2), and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Ba(1), one Mg(1), one Mn(2), and one P(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4MgMn4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.742
_cell_length_b   8.753
_cell_length_c   13.290
_cell_angle_alpha   91.525
_cell_angle_beta   89.176
_cell_angle_gamma   90.228
_symmetry_Int_Tables_number   1
_cell_volume   667.613
_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  0.773  0.353  0.214  1.0
  Ba  Ba1  1  0.708  0.862  0.278  1.0
  Ba  Ba2  1  0.231  0.643  0.785  1.0
  Ba  Ba3  1  0.289  0.141  0.725  1.0
  Mg  Mg4  1  0.258  0.447  0.535  1.0
  Mn  Mn5  1  0.681  0.828  0.608  1.0
  Mn  Mn6  1  0.315  0.171  0.400  1.0
  Mn  Mn7  1  0.807  0.341  0.892  1.0
  Mn  Mn8  1  0.182  0.665  0.102  1.0
  P  P9  1  0.301  0.304  0.021  1.0
  P  P10  1  0.186  0.816  0.477  1.0
  P  P11  1  0.700  0.701  0.981  1.0
  P  P12  1  0.796  0.181  0.524  1.0
  P  P13  1  0.237  0.557  0.321  1.0
  P  P14  1  0.755  0.947  0.832  1.0
  P  P15  1  0.770  0.442  0.679  1.0
  P  P16  1  0.245  0.054  0.168  1.0
  O  O17  1  0.237  0.638  0.434  1.0
  O  O18  1  0.262  0.130  0.059  1.0
  O  O19  1  0.771  0.358  0.568  1.0
  O  O20  1  0.739  0.874  0.943  1.0
  O  O21  1  0.478  0.582  0.275  1.0
  O  O22  1  0.999  0.081  0.210  1.0
  O  O23  1  0.549  0.407  0.741  1.0
  O  O24  1  0.997  0.915  0.788  1.0
  O  O25  1  0.173  0.413  0.097  1.0
  O  O26  1  0.305  0.917  0.399  1.0
  O  O27  1  0.834  0.593  0.908  1.0
  O  O28  1  0.667  0.078  0.598  1.0
  O  O29  1  0.809  0.703  0.086  1.0
  O  O30  1  0.687  0.183  0.419  1.0
  O  O31  1  0.185  0.304  0.917  1.0
  O  O32  1  0.305  0.817  0.580  1.0
  O  O33  1  0.563  0.871  0.766  1.0
  O  O34  1  0.977  0.378  0.738  1.0
  O  O35  1  0.431  0.130  0.237  1.0
  O  O36  1  0.044  0.630  0.260  1.0
  O  O37  1  0.806  0.611  0.657  1.0
  O  O38  1  0.701  0.117  0.849  1.0
  O  O39  1  0.436  0.671  0.981  1.0
  O  O40  1  0.305  0.885  0.151  1.0
  O  O41  1  0.920  0.827  0.480  1.0
  O  O42  1  0.565  0.332  0.020  1.0
  O  O43  1  0.058  0.151  0.520  1.0
  O  O44  1  0.176  0.391  0.346  1.0
[/CIF]
.