The material described by ScIn3P4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. Sc(1) is bonded to four equivalent P(2) atoms to form ScP4 tetrahedra that share corners with four equivalent Sc(1)P4 tetrahedra and corners with eight equivalent In(1)P4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form InP4 tetrahedra that share corners with four equivalent Sc(1)P4 tetrahedra, corners with four equivalent In(1)P4 tetrahedra, and corners with four equivalent In(2)P4 tetrahedra. In the second In site, In(2) is bonded to four equivalent P(1) atoms to form corner-sharing InP4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form PIn4 tetrahedra that share corners with four equivalent P(2)Sc2In2 tetrahedra and corners with eight equivalent P(1)In4 tetrahedra. In the second P site, P(2) is bonded to two equivalent Sc(1) and two equivalent In(1) atoms to form PSc2In2 tetrahedra that share corners with four equivalent P(1)In4 tetrahedra and corners with eight equivalent P(2)Sc2In2 tetrahedra. is represented by the CIF file [CIF]
data_ScIn3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.217
_cell_length_b   4.217
_cell_length_c   11.906
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.738
_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
  Sc  Sc0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.500  0.500  0.750  1.0
  In  In2  1  0.000  0.000  0.500  1.0
  In  In3  1  0.500  0.500  0.250  1.0
  P  P4  1  0.000  0.500  0.625  1.0
  P  P5  1  0.500  0.000  0.375  1.0
  P  P6  1  0.000  0.500  0.124  1.0
  P  P7  1  0.500  0.000  0.876  1.0
[/CIF]
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The material described by ScIn3P4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. Sc(1) is bonded to four equivalent P(2) atoms to form ScP4 tetrahedra that share corners with four equivalent Sc(1)P4 tetrahedra and corners with eight equivalent In(1)P4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form InP4 tetrahedra that share corners with four equivalent Sc(1)P4 tetrahedra, corners with four equivalent In(1)P4 tetrahedra, and corners with four equivalent In(2)P4 tetrahedra. In the second In site, In(2) is bonded to four equivalent P(1) atoms to form corner-sharing InP4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form PIn4 tetrahedra that share corners with four equivalent P(2)Sc2In2 tetrahedra and corners with eight equivalent P(1)In4 tetrahedra. In the second P site, P(2) is bonded to two equivalent Sc(1) and two equivalent In(1) atoms to form PSc2In2 tetrahedra that share corners with four equivalent P(1)In4 tetrahedra and corners with eight equivalent P(2)Sc2In2 tetrahedra. is represented by the CIF file [CIF]
data_ScIn3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.217
_cell_length_b   4.217
_cell_length_c   11.906
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.738
_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
  Sc  Sc0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.500  0.500  0.750  1.0
  In  In2  1  0.000  0.000  0.500  1.0
  In  In3  1  0.500  0.500  0.250  1.0
  P  P4  1  0.000  0.500  0.625  1.0
  P  P5  1  0.500  0.000  0.375  1.0
  P  P6  1  0.000  0.500  0.124  1.0
  P  P7  1  0.500  0.000  0.876  1.0
[/CIF]
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