The material described by SrMn2Si2(H2O5)2 crystallizes in the monoclinic P2_1/m space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(6), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with two equivalent Mn(1)O6 octahedra. Si(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-59°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Sr(1), one Mn(1), one Mn(2), and one Si(1) atom. In the second O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Sr(1) and two equivalent H(1) atoms. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and two equivalent Si(1) atoms. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1), one Mn(2), and one H(2) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Sr(1), one Mn(1), and one Si(1) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Sr(1), one Mn(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrMn2Si2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.539
_cell_length_c   13.572
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.443
_symmetry_Int_Tables_number   1
_cell_volume   394.800
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.683  0.304  0.750  1.0
  Sr  Sr1  1  0.317  0.696  0.250  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Si  Si6  1  0.030  0.976  0.632  1.0
  Si  Si7  1  0.970  0.024  0.368  1.0
  Si  Si8  1  0.030  0.976  0.868  1.0
  Si  Si9  1  0.970  0.024  0.132  1.0
  H  H10  1  0.354  0.646  0.689  1.0
  H  H11  1  0.646  0.354  0.311  1.0
  H  H12  1  0.354  0.646  0.811  1.0
  H  H13  1  0.646  0.354  0.189  1.0
  H  H14  1  0.461  0.531  0.558  1.0
  H  H15  1  0.539  0.469  0.442  1.0
  H  H16  1  0.461  0.531  0.942  1.0
  H  H17  1  0.539  0.469  0.058  1.0
  O  O18  1  0.993  0.030  0.750  1.0
  O  O19  1  0.007  0.970  0.250  1.0
  O  O20  1  0.358  0.640  0.555  1.0
  O  O21  1  0.642  0.360  0.445  1.0
  O  O22  1  0.358  0.640  0.945  1.0
  O  O23  1  0.642  0.360  0.055  1.0
  O  O24  1  0.908  0.659  0.614  1.0
  O  O25  1  0.660  0.898  0.388  1.0
  O  O26  1  0.908  0.659  0.886  1.0
  O  O27  1  0.660  0.898  0.112  1.0
  O  O28  1  0.092  0.341  0.386  1.0
  O  O29  1  0.340  0.102  0.612  1.0
  O  O30  1  0.092  0.341  0.114  1.0
  O  O31  1  0.340  0.102  0.888  1.0
  O  O32  1  0.869  0.131  0.577  1.0
  O  O33  1  0.131  0.869  0.423  1.0
  O  O34  1  0.869  0.131  0.923  1.0
  O  O35  1  0.131  0.869  0.077  1.0
  O  O36  1  0.440  0.621  0.750  1.0
  O  O37  1  0.560  0.379  0.250  1.0
[/CIF]
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The material described by SrMn2Si2(H2O5)2 crystallizes in the monoclinic P2_1/m space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(6), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with two equivalent Mn(1)O6 octahedra. Si(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-59°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Sr(1), one Mn(1), one Mn(2), and one Si(1) atom. In the second O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Sr(1) and two equivalent H(1) atoms. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and two equivalent Si(1) atoms. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1), one Mn(2), and one H(2) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Sr(1), one Mn(1), and one Si(1) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Sr(1), one Mn(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrMn2Si2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.539
_cell_length_c   13.572
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.443
_symmetry_Int_Tables_number   1
_cell_volume   394.800
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.683  0.304  0.750  1.0
  Sr  Sr1  1  0.317  0.696  0.250  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Si  Si6  1  0.030  0.976  0.632  1.0
  Si  Si7  1  0.970  0.024  0.368  1.0
  Si  Si8  1  0.030  0.976  0.868  1.0
  Si  Si9  1  0.970  0.024  0.132  1.0
  H  H10  1  0.354  0.646  0.689  1.0
  H  H11  1  0.646  0.354  0.311  1.0
  H  H12  1  0.354  0.646  0.811  1.0
  H  H13  1  0.646  0.354  0.189  1.0
  H  H14  1  0.461  0.531  0.558  1.0
  H  H15  1  0.539  0.469  0.442  1.0
  H  H16  1  0.461  0.531  0.942  1.0
  H  H17  1  0.539  0.469  0.058  1.0
  O  O18  1  0.993  0.030  0.750  1.0
  O  O19  1  0.007  0.970  0.250  1.0
  O  O20  1  0.358  0.640  0.555  1.0
  O  O21  1  0.642  0.360  0.445  1.0
  O  O22  1  0.358  0.640  0.945  1.0
  O  O23  1  0.642  0.360  0.055  1.0
  O  O24  1  0.908  0.659  0.614  1.0
  O  O25  1  0.660  0.898  0.388  1.0
  O  O26  1  0.908  0.659  0.886  1.0
  O  O27  1  0.660  0.898  0.112  1.0
  O  O28  1  0.092  0.341  0.386  1.0
  O  O29  1  0.340  0.102  0.612  1.0
  O  O30  1  0.092  0.341  0.114  1.0
  O  O31  1  0.340  0.102  0.888  1.0
  O  O32  1  0.869  0.131  0.577  1.0
  O  O33  1  0.131  0.869  0.423  1.0
  O  O34  1  0.869  0.131  0.923  1.0
  O  O35  1  0.131  0.869  0.077  1.0
  O  O36  1  0.440  0.621  0.750  1.0
  O  O37  1  0.560  0.379  0.250  1.0
[/CIF]
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