The crystal structure described by Mn2Cu5P4(HO9)2 crystallizes in the triclinic P-1 space group. Mn(1) is bonded in a 5-coordinate geometry to one O(4), one O(6), one O(8), and two equivalent O(5) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(8) atoms. In the second Cu site, Cu(2) is bonded to one O(1), two equivalent O(3), and two equivalent O(7) atoms to form CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Cu(2)O5 trigonal bipyramids. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(2), one O(9), and two equivalent O(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cu(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(3), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cu(2)O5 trigonal bipyramids. H(1) is bonded in a single-bond geometry to one O(1) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(3), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mn(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(1), one Cu(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cu(3) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2Cu5P4(HO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   7.633
_cell_length_c   8.983
_cell_angle_alpha   108.493
_cell_angle_beta   95.610
_cell_angle_gamma   101.858
_symmetry_Int_Tables_number   1
_cell_volume   340.126
_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
  Mn  Mn0  1  0.452  0.711  0.020  1.0
  Mn  Mn1  1  0.548  0.289  0.980  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.272  0.105  0.503  1.0
  Cu  Cu4  1  0.728  0.895  0.497  1.0
  Cu  Cu5  1  0.240  0.470  0.382  1.0
  Cu  Cu6  1  0.760  0.530  0.618  1.0
  P  P7  1  0.998  0.288  0.803  1.0
  P  P8  1  0.002  0.712  0.197  1.0
  P  P9  1  0.340  0.844  0.736  1.0
  P  P10  1  0.660  0.156  0.264  1.0
  H  H11  1  0.334  0.443  0.654  1.0
  H  H12  1  0.666  0.557  0.346  1.0
  O  O13  1  0.393  0.381  0.555  1.0
  O  O14  1  0.607  0.619  0.445  1.0
  O  O15  1  0.179  0.585  0.220  1.0
  O  O16  1  0.821  0.415  0.780  1.0
  O  O17  1  0.468  0.949  0.629  1.0
  O  O18  1  0.532  0.051  0.371  1.0
  O  O19  1  0.118  0.805  0.079  1.0
  O  O20  1  0.882  0.195  0.921  1.0
  O  O21  1  0.277  0.407  0.878  1.0
  O  O22  1  0.723  0.593  0.122  1.0
  O  O23  1  0.469  0.249  0.196  1.0
  O  O24  1  0.531  0.751  0.804  1.0
  O  O25  1  0.993  0.868  0.357  1.0
  O  O26  1  0.007  0.132  0.643  1.0
  O  O27  1  0.279  0.005  0.875  1.0
  O  O28  1  0.721  0.995  0.125  1.0
  O  O29  1  0.097  0.692  0.638  1.0
  O  O30  1  0.903  0.308  0.362  1.0
[/CIF]
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The crystal structure described by Mn2Cu5P4(HO9)2 crystallizes in the triclinic P-1 space group. Mn(1) is bonded in a 5-coordinate geometry to one O(4), one O(6), one O(8), and two equivalent O(5) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(8) atoms. In the second Cu site, Cu(2) is bonded to one O(1), two equivalent O(3), and two equivalent O(7) atoms to form CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Cu(2)O5 trigonal bipyramids. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(2), one O(9), and two equivalent O(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cu(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(3), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cu(2)O5 trigonal bipyramids. H(1) is bonded in a single-bond geometry to one O(1) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(3), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mn(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(1), one Cu(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cu(3) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2Cu5P4(HO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   7.633
_cell_length_c   8.983
_cell_angle_alpha   108.493
_cell_angle_beta   95.610
_cell_angle_gamma   101.858
_symmetry_Int_Tables_number   1
_cell_volume   340.126
_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
  Mn  Mn0  1  0.452  0.711  0.020  1.0
  Mn  Mn1  1  0.548  0.289  0.980  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.272  0.105  0.503  1.0
  Cu  Cu4  1  0.728  0.895  0.497  1.0
  Cu  Cu5  1  0.240  0.470  0.382  1.0
  Cu  Cu6  1  0.760  0.530  0.618  1.0
  P  P7  1  0.998  0.288  0.803  1.0
  P  P8  1  0.002  0.712  0.197  1.0
  P  P9  1  0.340  0.844  0.736  1.0
  P  P10  1  0.660  0.156  0.264  1.0
  H  H11  1  0.334  0.443  0.654  1.0
  H  H12  1  0.666  0.557  0.346  1.0
  O  O13  1  0.393  0.381  0.555  1.0
  O  O14  1  0.607  0.619  0.445  1.0
  O  O15  1  0.179  0.585  0.220  1.0
  O  O16  1  0.821  0.415  0.780  1.0
  O  O17  1  0.468  0.949  0.629  1.0
  O  O18  1  0.532  0.051  0.371  1.0
  O  O19  1  0.118  0.805  0.079  1.0
  O  O20  1  0.882  0.195  0.921  1.0
  O  O21  1  0.277  0.407  0.878  1.0
  O  O22  1  0.723  0.593  0.122  1.0
  O  O23  1  0.469  0.249  0.196  1.0
  O  O24  1  0.531  0.751  0.804  1.0
  O  O25  1  0.993  0.868  0.357  1.0
  O  O26  1  0.007  0.132  0.643  1.0
  O  O27  1  0.279  0.005  0.875  1.0
  O  O28  1  0.721  0.995  0.125  1.0
  O  O29  1  0.097  0.692  0.638  1.0
  O  O30  1  0.903  0.308  0.362  1.0
[/CIF]
.