The crystal structure described by La5Ni6In11 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 13-coordinate geometry to one Ni(1), two equivalent Ni(2), one In(2), one In(5), two equivalent In(3), two equivalent In(4), and four equivalent In(1) atoms. In the second La site, La(2) is bonded in a 18-coordinate geometry to eight equivalent Ni(1), two equivalent In(4), four equivalent In(1), and four equivalent In(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to one La(1), two equivalent La(2), one Ni(1), one In(2), two equivalent In(1), and two equivalent In(4) atoms. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to four equivalent La(1), one Ni(2), one In(4), two equivalent In(3), and two equivalent In(5) atoms. There are five inequivalent In sites. In the first In site, In(1) is bonded in a 12-coordinate geometry to one La(2), four equivalent La(1), two equivalent Ni(1), one In(1), one In(3), one In(4), and two equivalent In(2) atoms. In the second In site, In(2) is bonded in a distorted water-like geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(1), two equivalent In(3), and four equivalent In(1) atoms. In the third In site, In(3) is bonded in a 12-coordinate geometry to four equivalent La(1), two equivalent Ni(2), two equivalent In(1), two equivalent In(2), and two equivalent In(5) atoms. In the fourth In site, In(4) is bonded to one La(2), four equivalent La(1), one Ni(2), four equivalent Ni(1), and two equivalent In(1) atoms to form a mixture of distorted face and corner-sharing InLa5In2Ni5 cuboctahedra. In the fifth In site, In(5) is bonded in a 8-coordinate geometry to four equivalent La(1), four equivalent Ni(2), and four equivalent In(3) atoms. is represented by the CIF card [CIF]
data_La5In11Ni6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.454
_cell_length_b   10.454
_cell_length_c   4.494
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.339
_symmetry_Int_Tables_number   1
_cell_volume   491.150
_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
  La  La0  1  0.037  0.311  0.000  1.0
  La  La1  1  0.963  0.689  0.000  1.0
  La  La2  1  0.689  0.963  0.000  1.0
  La  La3  1  0.311  0.037  0.000  1.0
  La  La4  1  0.500  0.500  0.500  1.0
  In  In5  1  0.153  0.537  0.500  1.0
  In  In6  1  0.847  0.463  0.500  1.0
  In  In7  1  0.463  0.847  0.500  1.0
  In  In8  1  0.537  0.153  0.500  1.0
  In  In9  1  0.696  0.304  0.000  1.0
  In  In10  1  0.304  0.696  0.000  1.0
  In  In11  1  0.161  0.839  0.500  1.0
  In  In12  1  0.839  0.161  0.500  1.0
  In  In13  1  0.275  0.275  0.500  1.0
  In  In14  1  0.725  0.725  0.500  1.0
  In  In15  1  0.000  0.000  0.000  1.0
  Ni  Ni16  1  0.279  0.445  0.000  1.0
  Ni  Ni17  1  0.721  0.555  0.000  1.0
  Ni  Ni18  1  0.555  0.721  0.000  1.0
  Ni  Ni19  1  0.445  0.279  0.000  1.0
  Ni  Ni20  1  0.092  0.092  0.500  1.0
  Ni  Ni21  1  0.908  0.908  0.500  1.0
[/CIF]
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The crystal structure described by La5Ni6In11 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 13-coordinate geometry to one Ni(1), two equivalent Ni(2), one In(2), one In(5), two equivalent In(3), two equivalent In(4), and four equivalent In(1) atoms. In the second La site, La(2) is bonded in a 18-coordinate geometry to eight equivalent Ni(1), two equivalent In(4), four equivalent In(1), and four equivalent In(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to one La(1), two equivalent La(2), one Ni(1), one In(2), two equivalent In(1), and two equivalent In(4) atoms. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to four equivalent La(1), one Ni(2), one In(4), two equivalent In(3), and two equivalent In(5) atoms. There are five inequivalent In sites. In the first In site, In(1) is bonded in a 12-coordinate geometry to one La(2), four equivalent La(1), two equivalent Ni(1), one In(1), one In(3), one In(4), and two equivalent In(2) atoms. In the second In site, In(2) is bonded in a distorted water-like geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(1), two equivalent In(3), and four equivalent In(1) atoms. In the third In site, In(3) is bonded in a 12-coordinate geometry to four equivalent La(1), two equivalent Ni(2), two equivalent In(1), two equivalent In(2), and two equivalent In(5) atoms. In the fourth In site, In(4) is bonded to one La(2), four equivalent La(1), one Ni(2), four equivalent Ni(1), and two equivalent In(1) atoms to form a mixture of distorted face and corner-sharing InLa5In2Ni5 cuboctahedra. In the fifth In site, In(5) is bonded in a 8-coordinate geometry to four equivalent La(1), four equivalent Ni(2), and four equivalent In(3) atoms. is represented by the CIF card [CIF]
data_La5In11Ni6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.454
_cell_length_b   10.454
_cell_length_c   4.494
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.339
_symmetry_Int_Tables_number   1
_cell_volume   491.150
_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
  La  La0  1  0.037  0.311  0.000  1.0
  La  La1  1  0.963  0.689  0.000  1.0
  La  La2  1  0.689  0.963  0.000  1.0
  La  La3  1  0.311  0.037  0.000  1.0
  La  La4  1  0.500  0.500  0.500  1.0
  In  In5  1  0.153  0.537  0.500  1.0
  In  In6  1  0.847  0.463  0.500  1.0
  In  In7  1  0.463  0.847  0.500  1.0
  In  In8  1  0.537  0.153  0.500  1.0
  In  In9  1  0.696  0.304  0.000  1.0
  In  In10  1  0.304  0.696  0.000  1.0
  In  In11  1  0.161  0.839  0.500  1.0
  In  In12  1  0.839  0.161  0.500  1.0
  In  In13  1  0.275  0.275  0.500  1.0
  In  In14  1  0.725  0.725  0.500  1.0
  In  In15  1  0.000  0.000  0.000  1.0
  Ni  Ni16  1  0.279  0.445  0.000  1.0
  Ni  Ni17  1  0.721  0.555  0.000  1.0
  Ni  Ni18  1  0.555  0.721  0.000  1.0
  Ni  Ni19  1  0.445  0.279  0.000  1.0
  Ni  Ni20  1  0.092  0.092  0.500  1.0
  Ni  Ni21  1  0.908  0.908  0.500  1.0
[/CIF]
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