The crystal structure described by LiBa2Mn2(P2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(8), and one O(9) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(13), one O(2), one O(4), one O(6), one O(9), and two equivalent O(14) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(3), one O(4), one O(5), one O(9), and two equivalent O(13) atoms. 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 in a 3-coordinate geometry to one O(1), one O(11), and one O(6) atom. 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 corner-sharing PO4 tetrahedra. 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 corner-sharing PO4 tetrahedra. 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 corner-sharing PO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Mn(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), 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(1), 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 distorted T-shaped geometry to one Li(1), one P(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Li(1), one Ba(1), one Ba(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-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 Li(1), one Ba(2), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiMn2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   7.967
_cell_length_c   7.650
_cell_angle_alpha   101.720
_cell_angle_beta   92.176
_cell_angle_gamma   92.945
_symmetry_Int_Tables_number   1
_cell_volume   326.596
_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  0.203  0.773  0.957  1.0
  Ba  Ba1  1  0.810  0.206  0.079  1.0
  Li  Li2  1  0.860  0.198  0.655  1.0
  Mn  Mn3  1  0.228  0.601  0.428  1.0
  Mn  Mn4  1  0.661  0.459  0.555  1.0
  P  P5  1  0.707  0.734  0.226  1.0
  P  P6  1  0.316  0.252  0.790  1.0
  P  P7  1  0.716  0.831  0.617  1.0
  P  P8  1  0.267  0.183  0.394  1.0
  O  O9  1  0.541  0.237  0.382  1.0
  O  O10  1  0.450  0.773  0.642  1.0
  O  O11  1  0.811  0.994  0.745  1.0
  O  O12  1  0.177  0.028  0.254  1.0
  O  O13  1  0.098  0.334  0.395  1.0
  O  O14  1  0.888  0.681  0.625  1.0
  O  O15  1  0.733  0.871  0.419  1.0
  O  O16  1  0.242  0.131  0.589  1.0
  O  O17  1  0.105  0.371  0.824  1.0
  O  O18  1  0.919  0.614  0.222  1.0
  O  O19  1  0.569  0.342  0.775  1.0
  O  O20  1  0.454  0.638  0.217  1.0
  O  O21  1  0.328  0.130  0.920  1.0
  O  O22  1  0.717  0.842  0.082  1.0
[/CIF]
.
The crystal structure described by LiBa2Mn2(P2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(8), and one O(9) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(13), one O(2), one O(4), one O(6), one O(9), and two equivalent O(14) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(3), one O(4), one O(5), one O(9), and two equivalent O(13) atoms. 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 in a 3-coordinate geometry to one O(1), one O(11), and one O(6) atom. 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 corner-sharing PO4 tetrahedra. 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 corner-sharing PO4 tetrahedra. 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 corner-sharing PO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Mn(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), 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(1), 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 distorted T-shaped geometry to one Li(1), one P(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Li(1), one Ba(1), one Ba(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-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 Li(1), one Ba(2), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiMn2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   7.967
_cell_length_c   7.650
_cell_angle_alpha   101.720
_cell_angle_beta   92.176
_cell_angle_gamma   92.945
_symmetry_Int_Tables_number   1
_cell_volume   326.596
_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  0.203  0.773  0.957  1.0
  Ba  Ba1  1  0.810  0.206  0.079  1.0
  Li  Li2  1  0.860  0.198  0.655  1.0
  Mn  Mn3  1  0.228  0.601  0.428  1.0
  Mn  Mn4  1  0.661  0.459  0.555  1.0
  P  P5  1  0.707  0.734  0.226  1.0
  P  P6  1  0.316  0.252  0.790  1.0
  P  P7  1  0.716  0.831  0.617  1.0
  P  P8  1  0.267  0.183  0.394  1.0
  O  O9  1  0.541  0.237  0.382  1.0
  O  O10  1  0.450  0.773  0.642  1.0
  O  O11  1  0.811  0.994  0.745  1.0
  O  O12  1  0.177  0.028  0.254  1.0
  O  O13  1  0.098  0.334  0.395  1.0
  O  O14  1  0.888  0.681  0.625  1.0
  O  O15  1  0.733  0.871  0.419  1.0
  O  O16  1  0.242  0.131  0.589  1.0
  O  O17  1  0.105  0.371  0.824  1.0
  O  O18  1  0.919  0.614  0.222  1.0
  O  O19  1  0.569  0.342  0.775  1.0
  O  O20  1  0.454  0.638  0.217  1.0
  O  O21  1  0.328  0.130  0.920  1.0
  O  O22  1  0.717  0.842  0.082  1.0
[/CIF]
.