The material described by Ba2MnCu(P2O7)2 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1); one O(15); one O(2); one O(20); one O(21); one O(23); one O(27,28); one O(3); and one O(6) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1); one O(16); one O(19); one O(2); one O(22); one O(24); one O(27,28); one O(4); and one O(5) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(13), one O(18), one O(21), one O(23), one O(26), one O(3), one O(4), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(14), one O(17), one O(2), one O(22), one O(24), one O(25), one O(3), one O(4), and one O(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(16), one O(18), one O(19), one O(21), and one O(6) atom to form MnO5 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(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Cu(2)O5 square pyramid. In the second Mn site, Mn(2) is bonded to one O(15), one O(17), one O(20), one O(22), and one O(5) atom to form MnO5 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(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  an edgeedge with one Cu(1)O5 square pyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(14), one O(17), one O(20), one O(23), and one O(8) atom to form distorted CuO5 square pyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)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 Mn(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(13), one O(18), one O(19), one O(24), and one O(7) atom to form distorted CuO5 square pyramids 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(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1); one O(21); one O(5); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(2); one O(22); one O(6); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(11), one O(23), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one Cu(2)O5 square pyramid, and  a cornercorner with one P(7)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(12), one O(24), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one Cu(2)O5 square pyramid, and  a cornercorner with one P(8)O4 tetrahedra. In the fifth P site, P(5) is bonded to one O(15); one O(19); one O(25); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the sixth P site, P(6) is bonded to one O(16); one O(20); one O(26); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the seventh P site, P(7) is bonded to one O(11); one O(13); one O(17); and one O(27,28) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one Cu(2)O5 square pyramid,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the eighth P site, P(8) is bonded to one O(12); one O(14); one O(18); and one O(27,28) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one Cu(2)O5 square pyramid,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one P(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Cu(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Cu(1), and one P(4) atom. In the ninth O site, O(9,10) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the tenth O site, O(11) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the eleventh O site, O(12) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the twelfth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(3), one Cu(2), and one P(7) atom. In the thirteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(4), one Cu(1), and one P(8) atom. In the fourteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(2), and one P(5) atom. In the fifteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ba(2), one Mn(1), and one P(6) atom. In the sixteenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(2), one Cu(1), and one P(7) atom. In the seventeenth O site, O(18) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(1), one Cu(2), and one P(8) atom. In the eighteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ba(2), one Mn(1), one Cu(2), and one P(5) atom. In the nineteenth O site, O(20) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(2), one Cu(1), and one P(6) atom. In the twentieth O site, O(21) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Mn(1), and one P(1) atom. In the twenty-first O site, O(22) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(4), one Mn(2), and one P(2) atom. In the twenty-second O site, O(23) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Cu(1), and one P(3) atom. In the twenty-third O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(4), one Cu(2), and one P(4) atom. In the twenty-fourth O site, O(25) is bonded in a distorted single-bond geometry to one Ba(4) and one P(5) atom. In the twenty-fifth O site, O(26) is bonded in a distorted single-bond geometry to one Ba(3) and one P(6) atom. In the twenty-sixth O site, O(27,28) is bonded in a distorted single-bond geometry to one Ba(2) and one P(7) atom. is represented by the CIF card [CIF]
data_Ba2MnCu(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   7.553
_cell_length_c   7.683
_cell_angle_alpha   102.960
_cell_angle_beta   90.968
_cell_angle_gamma   94.512
_symmetry_Int_Tables_number   1
_cell_volume   303.424
_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  0.206  0.775  0.931  1.0
  Ba  Ba1  1  0.786  0.222  0.066  1.0
  Cu  Cu2  1  0.805  0.354  0.601  1.0
  Mn  Mn3  1  0.192  0.616  0.404  1.0
  O  O4  1  0.717  0.852  0.074  1.0
  O  O5  1  0.284  0.159  0.928  1.0
  O  O6  1  0.450  0.619  0.198  1.0
  O  O7  1  0.551  0.378  0.789  1.0
  O  O8  1  0.734  0.870  0.407  1.0
  O  O9  1  0.268  0.122  0.591  1.0
  O  O10  1  0.551  0.286  0.403  1.0
  O  O11  1  0.450  0.731  0.613  1.0
  O  O12  1  0.086  0.330  0.414  1.0
  O  O13  1  0.909  0.673  0.601  1.0
  O  O14  1  0.921  0.608  0.193  1.0
  O  O15  1  0.075  0.388  0.792  1.0
  O  O16  1  0.782  0.991  0.741  1.0
  O  O17  1  0.231  0.025  0.253  1.0
  P  P18  1  0.703  0.732  0.211  1.0
  P  P19  1  0.297  0.266  0.783  1.0
  P  P20  1  0.717  0.817  0.603  1.0
  P  P21  1  0.287  0.187  0.404  1.0
[/CIF]
.
The material described by Ba2MnCu(P2O7)2 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1); one O(15); one O(2); one O(20); one O(21); one O(23); one O(27,28); one O(3); and one O(6) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1); one O(16); one O(19); one O(2); one O(22); one O(24); one O(27,28); one O(4); and one O(5) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(13), one O(18), one O(21), one O(23), one O(26), one O(3), one O(4), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(14), one O(17), one O(2), one O(22), one O(24), one O(25), one O(3), one O(4), and one O(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(16), one O(18), one O(19), one O(21), and one O(6) atom to form MnO5 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(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Cu(2)O5 square pyramid. In the second Mn site, Mn(2) is bonded to one O(15), one O(17), one O(20), one O(22), and one O(5) atom to form MnO5 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(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  an edgeedge with one Cu(1)O5 square pyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(14), one O(17), one O(20), one O(23), and one O(8) atom to form distorted CuO5 square pyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)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 Mn(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(13), one O(18), one O(19), one O(24), and one O(7) atom to form distorted CuO5 square pyramids 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(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1); one O(21); one O(5); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(2); one O(22); one O(6); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(11), one O(23), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one Cu(2)O5 square pyramid, and  a cornercorner with one P(7)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(12), one O(24), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one Cu(2)O5 square pyramid, and  a cornercorner with one P(8)O4 tetrahedra. In the fifth P site, P(5) is bonded to one O(15); one O(19); one O(25); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the sixth P site, P(6) is bonded to one O(16); one O(20); one O(26); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the seventh P site, P(7) is bonded to one O(11); one O(13); one O(17); and one O(27,28) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one Cu(2)O5 square pyramid,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the eighth P site, P(8) is bonded to one O(12); one O(14); one O(18); and one O(27,28) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid,  a cornercorner with one Cu(2)O5 square pyramid,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one P(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Cu(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Cu(1), and one P(4) atom. In the ninth O site, O(9,10) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the tenth O site, O(11) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the eleventh O site, O(12) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the twelfth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(3), one Cu(2), and one P(7) atom. In the thirteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(4), one Cu(1), and one P(8) atom. In the fourteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(2), and one P(5) atom. In the fifteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ba(2), one Mn(1), and one P(6) atom. In the sixteenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(2), one Cu(1), and one P(7) atom. In the seventeenth O site, O(18) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(1), one Cu(2), and one P(8) atom. In the eighteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ba(2), one Mn(1), one Cu(2), and one P(5) atom. In the nineteenth O site, O(20) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(2), one Cu(1), and one P(6) atom. In the twentieth O site, O(21) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Mn(1), and one P(1) atom. In the twenty-first O site, O(22) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(4), one Mn(2), and one P(2) atom. In the twenty-second O site, O(23) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Cu(1), and one P(3) atom. In the twenty-third O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(4), one Cu(2), and one P(4) atom. In the twenty-fourth O site, O(25) is bonded in a distorted single-bond geometry to one Ba(4) and one P(5) atom. In the twenty-fifth O site, O(26) is bonded in a distorted single-bond geometry to one Ba(3) and one P(6) atom. In the twenty-sixth O site, O(27,28) is bonded in a distorted single-bond geometry to one Ba(2) and one P(7) atom. is represented by the CIF card [CIF]
data_Ba2MnCu(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   7.553
_cell_length_c   7.683
_cell_angle_alpha   102.960
_cell_angle_beta   90.968
_cell_angle_gamma   94.512
_symmetry_Int_Tables_number   1
_cell_volume   303.424
_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  0.206  0.775  0.931  1.0
  Ba  Ba1  1  0.786  0.222  0.066  1.0
  Cu  Cu2  1  0.805  0.354  0.601  1.0
  Mn  Mn3  1  0.192  0.616  0.404  1.0
  O  O4  1  0.717  0.852  0.074  1.0
  O  O5  1  0.284  0.159  0.928  1.0
  O  O6  1  0.450  0.619  0.198  1.0
  O  O7  1  0.551  0.378  0.789  1.0
  O  O8  1  0.734  0.870  0.407  1.0
  O  O9  1  0.268  0.122  0.591  1.0
  O  O10  1  0.551  0.286  0.403  1.0
  O  O11  1  0.450  0.731  0.613  1.0
  O  O12  1  0.086  0.330  0.414  1.0
  O  O13  1  0.909  0.673  0.601  1.0
  O  O14  1  0.921  0.608  0.193  1.0
  O  O15  1  0.075  0.388  0.792  1.0
  O  O16  1  0.782  0.991  0.741  1.0
  O  O17  1  0.231  0.025  0.253  1.0
  P  P18  1  0.703  0.732  0.211  1.0
  P  P19  1  0.297  0.266  0.783  1.0
  P  P20  1  0.717  0.817  0.603  1.0
  P  P21  1  0.287  0.187  0.404  1.0
[/CIF]
.