The compound described by Ba2CaMn2(P2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(4), one O(5), and one O(9) atom. Ca(1) is bonded in a rectangular see-saw-like geometry to one O(13), one O(14), one O(3), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(5), and one O(6) atom. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(5), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(14), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(11), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(4)O4 tetrahedra and corners with two equivalent Mn(2)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Mn(2)O5 trigonal bipyramids. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(2), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(1), and one P(3) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ca(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(2), one Ca(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(2), one Mn(1), one Mn(2), and one P(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(1), one Mn(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mn(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), one Ca(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba2CaMn2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.394
_cell_length_b   10.408
_cell_length_c   7.863
_cell_angle_alpha   100.729
_cell_angle_beta   90.120
_cell_angle_gamma   78.872
_symmetry_Int_Tables_number   1
_cell_volume   425.273
_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  0.089  0.690  0.911  1.0
  Ba  Ba1  1  0.923  0.309  0.076  1.0
  Ca  Ca2  1  0.509  1.000  0.995  1.0
  Mn  Mn3  1  0.177  0.577  0.355  1.0
  Mn  Mn4  1  0.846  0.400  0.592  1.0
  P  P5  1  0.622  0.725  0.240  1.0
  P  P6  1  0.380  0.289  0.761  1.0
  P  P7  1  0.603  0.717  0.607  1.0
  P  P8  1  0.394  0.265  0.386  1.0
  O  O9  1  0.643  0.315  0.382  1.0
  O  O10  1  0.361  0.659  0.590  1.0
  O  O11  1  0.607  0.819  0.772  1.0
  O  O12  1  0.360  0.155  0.237  1.0
  O  O13  1  0.158  0.381  0.407  1.0
  O  O14  1  0.842  0.605  0.595  1.0
  O  O15  1  0.630  0.791  0.445  1.0
  O  O16  1  0.386  0.205  0.563  1.0
  O  O17  1  0.133  0.396  0.786  1.0
  O  O18  1  0.840  0.601  0.203  1.0
  O  O19  1  0.617  0.352  0.781  1.0
  O  O20  1  0.360  0.690  0.209  1.0
  O  O21  1  0.374  0.187  0.876  1.0
  O  O22  1  0.673  0.829  0.139  1.0
[/CIF]
.
The compound described by Ba2CaMn2(P2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(4), one O(5), and one O(9) atom. Ca(1) is bonded in a rectangular see-saw-like geometry to one O(13), one O(14), one O(3), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(5), and one O(6) atom. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(5), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(14), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(11), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(4)O4 tetrahedra and corners with two equivalent Mn(2)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Mn(2)O5 trigonal bipyramids. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(2), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(1), and one P(3) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ca(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(2), one Ca(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(2), one Mn(1), one Mn(2), and one P(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(1), one Mn(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mn(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), one Ca(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba2CaMn2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.394
_cell_length_b   10.408
_cell_length_c   7.863
_cell_angle_alpha   100.729
_cell_angle_beta   90.120
_cell_angle_gamma   78.872
_symmetry_Int_Tables_number   1
_cell_volume   425.273
_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  0.089  0.690  0.911  1.0
  Ba  Ba1  1  0.923  0.309  0.076  1.0
  Ca  Ca2  1  0.509  1.000  0.995  1.0
  Mn  Mn3  1  0.177  0.577  0.355  1.0
  Mn  Mn4  1  0.846  0.400  0.592  1.0
  P  P5  1  0.622  0.725  0.240  1.0
  P  P6  1  0.380  0.289  0.761  1.0
  P  P7  1  0.603  0.717  0.607  1.0
  P  P8  1  0.394  0.265  0.386  1.0
  O  O9  1  0.643  0.315  0.382  1.0
  O  O10  1  0.361  0.659  0.590  1.0
  O  O11  1  0.607  0.819  0.772  1.0
  O  O12  1  0.360  0.155  0.237  1.0
  O  O13  1  0.158  0.381  0.407  1.0
  O  O14  1  0.842  0.605  0.595  1.0
  O  O15  1  0.630  0.791  0.445  1.0
  O  O16  1  0.386  0.205  0.563  1.0
  O  O17  1  0.133  0.396  0.786  1.0
  O  O18  1  0.840  0.601  0.203  1.0
  O  O19  1  0.617  0.352  0.781  1.0
  O  O20  1  0.360  0.690  0.209  1.0
  O  O21  1  0.374  0.187  0.876  1.0
  O  O22  1  0.673  0.829  0.139  1.0
[/CIF]
.