The material described by Ni3SnH8(O2F3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure consists of two water molecules inside a Ni3SnH8(O2F3)2 framework. In the Ni3SnH8(O2F3)2 framework, there are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Ni site, Ni(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. Sn(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(4) is bonded in a linear geometry to one O(1) and one F(2) atom. In the fourth H site, H(6) is bonded in a linear geometry to one O(3) and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one H(2), and one H(4) atom. In the second O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ni(3), one H(1), and one H(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ni(3) and one Sn(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Sn(1), one H(4), and one H(6) atom. In the third F site, F(3) is bonded in a linear geometry to one Ni(2) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3SnH12(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.252
_cell_length_b   7.709
_cell_length_c   11.427
_cell_angle_alpha   89.177
_cell_angle_beta   92.175
_cell_angle_gamma   127.315
_symmetry_Int_Tables_number   1
_cell_volume   717.724
_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
  Ni  Ni0  1  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.734  0.176  0.913  1.0
  H  H5  1  0.266  0.824  0.087  1.0
  H  H6  1  0.878  0.163  0.579  1.0
  H  H7  1  0.122  0.837  0.421  1.0
  H  H8  1  0.574  0.675  0.722  1.0
  H  H9  1  0.426  0.325  0.278  1.0
  H  H10  1  0.907  0.052  0.691  1.0
  H  H11  1  0.093  0.948  0.309  1.0
  H  H12  1  0.667  0.799  0.835  1.0
  H  H13  1  0.333  0.201  0.165  1.0
  H  H14  1  0.873  0.208  0.841  1.0
  H  H15  1  0.127  0.792  0.159  1.0
  O  O16  1  0.885  0.046  0.599  1.0
  O  O17  1  0.115  0.954  0.401  1.0
  O  O18  1  0.557  0.715  0.797  1.0
  O  O19  1  0.443  0.285  0.203  1.0
  O  O20  1  0.831  0.290  0.871  1.0
  O  O21  1  0.169  0.710  0.129  1.0
  F  F22  1  0.953  0.248  0.070  1.0
  F  F23  1  0.047  0.752  0.930  1.0
  F  F24  1  0.927  0.068  0.807  1.0
  F  F25  1  0.073  0.932  0.193  1.0
  F  F26  1  0.729  0.727  0.001  1.0
  F  F27  1  0.271  0.273  0.999  1.0
[/CIF]
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The material described by Ni3SnH8(O2F3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure consists of two water molecules inside a Ni3SnH8(O2F3)2 framework. In the Ni3SnH8(O2F3)2 framework, there are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Ni site, Ni(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. Sn(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(4) is bonded in a linear geometry to one O(1) and one F(2) atom. In the fourth H site, H(6) is bonded in a linear geometry to one O(3) and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one H(2), and one H(4) atom. In the second O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ni(3), one H(1), and one H(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ni(3) and one Sn(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Sn(1), one H(4), and one H(6) atom. In the third F site, F(3) is bonded in a linear geometry to one Ni(2) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3SnH12(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.252
_cell_length_b   7.709
_cell_length_c   11.427
_cell_angle_alpha   89.177
_cell_angle_beta   92.175
_cell_angle_gamma   127.315
_symmetry_Int_Tables_number   1
_cell_volume   717.724
_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
  Ni  Ni0  1  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.734  0.176  0.913  1.0
  H  H5  1  0.266  0.824  0.087  1.0
  H  H6  1  0.878  0.163  0.579  1.0
  H  H7  1  0.122  0.837  0.421  1.0
  H  H8  1  0.574  0.675  0.722  1.0
  H  H9  1  0.426  0.325  0.278  1.0
  H  H10  1  0.907  0.052  0.691  1.0
  H  H11  1  0.093  0.948  0.309  1.0
  H  H12  1  0.667  0.799  0.835  1.0
  H  H13  1  0.333  0.201  0.165  1.0
  H  H14  1  0.873  0.208  0.841  1.0
  H  H15  1  0.127  0.792  0.159  1.0
  O  O16  1  0.885  0.046  0.599  1.0
  O  O17  1  0.115  0.954  0.401  1.0
  O  O18  1  0.557  0.715  0.797  1.0
  O  O19  1  0.443  0.285  0.203  1.0
  O  O20  1  0.831  0.290  0.871  1.0
  O  O21  1  0.169  0.710  0.129  1.0
  F  F22  1  0.953  0.248  0.070  1.0
  F  F23  1  0.047  0.752  0.930  1.0
  F  F24  1  0.927  0.068  0.807  1.0
  F  F25  1  0.073  0.932  0.193  1.0
  F  F26  1  0.729  0.727  0.001  1.0
  F  F27  1  0.271  0.273  0.999  1.0
[/CIF]
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