The compound described by LaFe5H7 crystallizes in the orthorhombic Cccm space group. La(1) is bonded in a 10-coordinate geometry to two equivalent H(3), four equivalent H(1), and four equivalent H(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent H(2) atoms to form distorted corner-sharing FeH4 tetrahedra. In the second Fe site, Fe(2) is bonded to one H(3), two equivalent H(1), and two equivalent H(2) atoms to form distorted FeH5 trigonal bipyramids that share corners with two equivalent Fe(1)H4 tetrahedra and corners with three equivalent Fe(2)H5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded in a distorted T-shaped geometry to one H(3) and two equivalent H(2) atoms. There are three inequivalent H sites. In the first H site, H(3) is bonded to two equivalent La(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form distorted HLa2Fe4 octahedra that share corners with two equivalent H(3)La2Fe4 octahedra, corners with four equivalent H(1)La2Fe2 tetrahedra, corners with sixteen equivalent H(2)LaFe3 tetrahedra, and edges with four equivalent H(1)La2Fe2 tetrahedra. The corner-sharing octahedra are not tilted. In the second H site, H(1) is bonded to two equivalent La(1) and two equivalent Fe(2) atoms to form distorted HLa2Fe2 tetrahedra that share corners with two equivalent H(3)La2Fe4 octahedra, corners with six equivalent H(1)La2Fe2 tetrahedra, corners with eight equivalent H(2)LaFe3 tetrahedra, edges with two equivalent H(3)La2Fe4 octahedra,  an edgeedge with one H(1)La2Fe2 tetrahedra, and edges with two equivalent H(2)LaFe3 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the third H site, H(2) is bonded to one La(1), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted HLaFe3 tetrahedra that share corners with four equivalent H(3)La2Fe4 octahedra, corners with four equivalent H(1)La2Fe2 tetrahedra, corners with six equivalent H(2)LaFe3 tetrahedra,  an edgeedge with one H(1)La2Fe2 tetrahedra, and  an edgeedge with one H(2)LaFe3 tetrahedra. The corner-sharing octahedral tilt angles range from 47-92°. is represented by the CIF card [CIF]
data_LaFe5H7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.534
_cell_length_b   5.534
_cell_length_c   8.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.471
_symmetry_Int_Tables_number   1
_cell_volume   226.717
_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
  La  La0  1  0.000  0.000  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.250  1.0
  Fe  Fe3  1  0.500  0.500  0.750  1.0
  Fe  Fe4  1  0.500  0.000  0.267  1.0
  Fe  Fe5  1  0.000  0.500  0.233  1.0
  Fe  Fe6  1  0.500  0.000  0.733  1.0
  Fe  Fe7  1  0.000  0.500  0.767  1.0
  Fe  Fe8  1  0.662  0.356  0.500  1.0
  Fe  Fe9  1  0.338  0.644  0.500  1.0
  Fe  Fe10  1  0.356  0.662  0.000  1.0
  Fe  Fe11  1  0.644  0.338  0.000  1.0
  H  H12  1  0.156  0.844  0.250  1.0
  H  H13  1  0.844  0.156  0.250  1.0
  H  H14  1  0.844  0.156  0.750  1.0
  H  H15  1  0.156  0.844  0.750  1.0
  H  H16  1  0.407  0.199  0.152  1.0
  H  H17  1  0.593  0.801  0.152  1.0
  H  H18  1  0.199  0.407  0.348  1.0
  H  H19  1  0.801  0.593  0.348  1.0
  H  H20  1  0.593  0.801  0.848  1.0
  H  H21  1  0.407  0.199  0.848  1.0
  H  H22  1  0.801  0.593  0.652  1.0
  H  H23  1  0.199  0.407  0.652  1.0
  H  H24  1  0.500  0.000  0.500  1.0
  H  H25  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by LaFe5H7 crystallizes in the orthorhombic Cccm space group. La(1) is bonded in a 10-coordinate geometry to two equivalent H(3), four equivalent H(1), and four equivalent H(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent H(2) atoms to form distorted corner-sharing FeH4 tetrahedra. In the second Fe site, Fe(2) is bonded to one H(3), two equivalent H(1), and two equivalent H(2) atoms to form distorted FeH5 trigonal bipyramids that share corners with two equivalent Fe(1)H4 tetrahedra and corners with three equivalent Fe(2)H5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded in a distorted T-shaped geometry to one H(3) and two equivalent H(2) atoms. There are three inequivalent H sites. In the first H site, H(3) is bonded to two equivalent La(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form distorted HLa2Fe4 octahedra that share corners with two equivalent H(3)La2Fe4 octahedra, corners with four equivalent H(1)La2Fe2 tetrahedra, corners with sixteen equivalent H(2)LaFe3 tetrahedra, and edges with four equivalent H(1)La2Fe2 tetrahedra. The corner-sharing octahedra are not tilted. In the second H site, H(1) is bonded to two equivalent La(1) and two equivalent Fe(2) atoms to form distorted HLa2Fe2 tetrahedra that share corners with two equivalent H(3)La2Fe4 octahedra, corners with six equivalent H(1)La2Fe2 tetrahedra, corners with eight equivalent H(2)LaFe3 tetrahedra, edges with two equivalent H(3)La2Fe4 octahedra,  an edgeedge with one H(1)La2Fe2 tetrahedra, and edges with two equivalent H(2)LaFe3 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the third H site, H(2) is bonded to one La(1), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted HLaFe3 tetrahedra that share corners with four equivalent H(3)La2Fe4 octahedra, corners with four equivalent H(1)La2Fe2 tetrahedra, corners with six equivalent H(2)LaFe3 tetrahedra,  an edgeedge with one H(1)La2Fe2 tetrahedra, and  an edgeedge with one H(2)LaFe3 tetrahedra. The corner-sharing octahedral tilt angles range from 47-92°. is represented by the CIF card [CIF]
data_LaFe5H7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.534
_cell_length_b   5.534
_cell_length_c   8.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.471
_symmetry_Int_Tables_number   1
_cell_volume   226.717
_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
  La  La0  1  0.000  0.000  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.250  1.0
  Fe  Fe3  1  0.500  0.500  0.750  1.0
  Fe  Fe4  1  0.500  0.000  0.267  1.0
  Fe  Fe5  1  0.000  0.500  0.233  1.0
  Fe  Fe6  1  0.500  0.000  0.733  1.0
  Fe  Fe7  1  0.000  0.500  0.767  1.0
  Fe  Fe8  1  0.662  0.356  0.500  1.0
  Fe  Fe9  1  0.338  0.644  0.500  1.0
  Fe  Fe10  1  0.356  0.662  0.000  1.0
  Fe  Fe11  1  0.644  0.338  0.000  1.0
  H  H12  1  0.156  0.844  0.250  1.0
  H  H13  1  0.844  0.156  0.250  1.0
  H  H14  1  0.844  0.156  0.750  1.0
  H  H15  1  0.156  0.844  0.750  1.0
  H  H16  1  0.407  0.199  0.152  1.0
  H  H17  1  0.593  0.801  0.152  1.0
  H  H18  1  0.199  0.407  0.348  1.0
  H  H19  1  0.801  0.593  0.348  1.0
  H  H20  1  0.593  0.801  0.848  1.0
  H  H21  1  0.407  0.199  0.848  1.0
  H  H22  1  0.801  0.593  0.652  1.0
  H  H23  1  0.199  0.407  0.652  1.0
  H  H24  1  0.500  0.000  0.500  1.0
  H  H25  1  0.000  0.500  0.000  1.0
[/CIF]
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