The compound described by ErScSi is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Er sites. In the first Er site, Er(1) is bonded in a 7-coordinate geometry to one Sc(3); one Sc(4); one Si(2); two equivalent Si(1); and two equivalent Si(3,4) atoms. In the second Er site, Er(2) is bonded in a 7-coordinate geometry to one Sc(3); one Sc(4); one Si(2); two equivalent Si(1); and two equivalent Si(3,4) atoms. In the third Er site, Er(3) is bonded in a 11-coordinate geometry to one Sc(3), one Sc(4), two equivalent Sc(1), two equivalent Sc(2), one Si(2), two equivalent Si(1), and two equivalent Si(5) atoms. In the fourth Er site, Er(4) is bonded in a 7-coordinate geometry to two equivalent Sc(3); one Si(5); two equivalent Si(1); and two equivalent Si(3,4) atoms. In the fifth Er site, Er(5) is bonded in a 7-coordinate geometry to two equivalent Sc(4); one Si(5); two equivalent Si(1); and two equivalent Si(3,4) atoms. In the sixth Er site, Er(6) is bonded to one Si(5); two equivalent Si(1); two equivalent Si(2); and two equivalent Si(3,4) atoms to form distorted corner-sharing ErSi7 pentagonal bipyramids. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Er(3); one Sc(3); one Sc(4); one Si(2); one Si(5); and two equivalent Si(3,4) atoms. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Er(3); one Sc(3); one Sc(4); one Si(2); one Si(5); and two equivalent Si(3,4) atoms. In the third Sc site, Sc(3) is bonded in a 11-coordinate geometry to one Er(1), one Er(2), one Er(3), two equivalent Er(4), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Si(1) atoms. In the fourth Sc site, Sc(4) is bonded in a 11-coordinate geometry to one Er(1), one Er(2), one Er(3), two equivalent Er(5), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Si(1) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Er(1), one Er(2), one Er(3), one Er(4), one Er(5), one Er(6), one Sc(3), one Sc(4), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Er(1), one Er(2), one Er(3), two equivalent Er(6), two equivalent Sc(1), and two equivalent Sc(2) atoms. In the third Si site, Si(3,4) is bonded in a 9-coordinate geometry to one Er(4), one Er(5), one Er(6), two equivalent Er(1), two equivalent Sc(1), and two equivalent Sc(2) atoms. In the fourth Si site, Si(5) is bonded in a 9-coordinate geometry to one Er(4), one Er(5), one Er(6), two equivalent Er(3), two equivalent Sc(1), and two equivalent Sc(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.125
_cell_length_b   8.581
_cell_length_c   9.083
_cell_angle_alpha   58.058
_cell_angle_beta   90.001
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   405.086
_cell_formula_units_Z   6
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
  Er  Er0  1  0.750  0.266  0.708  1.0
  Er  Er1  1  0.750  0.734  0.975  1.0
  Er  Er2  1  0.750  0.999  0.305  1.0
  Er  Er3  1  0.250  0.746  0.254  1.0
  Er  Er4  1  0.250  0.254  0.999  1.0
  Er  Er5  1  0.250  0.000  0.752  1.0
  Sc  Sc6  1  0.498  0.310  0.347  1.0
  Sc  Sc7  1  0.498  0.690  0.657  1.0
  Sc  Sc8  1  0.002  0.690  0.657  1.0
  Sc  Sc9  1  0.002  0.310  0.347  1.0
  Sc  Sc10  1  0.750  0.631  0.363  1.0
  Sc  Sc11  1  0.750  0.368  0.995  1.0
  Si  Si12  1  0.554  0.000  0.023  1.0
  Si  Si13  1  0.946  0.000  0.023  1.0
  Si  Si14  1  0.750  1.000  0.616  1.0
  Si  Si15  1  0.250  0.405  0.583  1.0
  Si  Si16  1  0.250  0.595  0.988  1.0
  Si  Si17  1  0.250  1.000  0.407  1.0
[/CIF]
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The compound described by ErScSi is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Er sites. In the first Er site, Er(1) is bonded in a 7-coordinate geometry to one Sc(3); one Sc(4); one Si(2); two equivalent Si(1); and two equivalent Si(3,4) atoms. In the second Er site, Er(2) is bonded in a 7-coordinate geometry to one Sc(3); one Sc(4); one Si(2); two equivalent Si(1); and two equivalent Si(3,4) atoms. In the third Er site, Er(3) is bonded in a 11-coordinate geometry to one Sc(3), one Sc(4), two equivalent Sc(1), two equivalent Sc(2), one Si(2), two equivalent Si(1), and two equivalent Si(5) atoms. In the fourth Er site, Er(4) is bonded in a 7-coordinate geometry to two equivalent Sc(3); one Si(5); two equivalent Si(1); and two equivalent Si(3,4) atoms. In the fifth Er site, Er(5) is bonded in a 7-coordinate geometry to two equivalent Sc(4); one Si(5); two equivalent Si(1); and two equivalent Si(3,4) atoms. In the sixth Er site, Er(6) is bonded to one Si(5); two equivalent Si(1); two equivalent Si(2); and two equivalent Si(3,4) atoms to form distorted corner-sharing ErSi7 pentagonal bipyramids. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Er(3); one Sc(3); one Sc(4); one Si(2); one Si(5); and two equivalent Si(3,4) atoms. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Er(3); one Sc(3); one Sc(4); one Si(2); one Si(5); and two equivalent Si(3,4) atoms. In the third Sc site, Sc(3) is bonded in a 11-coordinate geometry to one Er(1), one Er(2), one Er(3), two equivalent Er(4), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Si(1) atoms. In the fourth Sc site, Sc(4) is bonded in a 11-coordinate geometry to one Er(1), one Er(2), one Er(3), two equivalent Er(5), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Si(1) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Er(1), one Er(2), one Er(3), one Er(4), one Er(5), one Er(6), one Sc(3), one Sc(4), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Er(1), one Er(2), one Er(3), two equivalent Er(6), two equivalent Sc(1), and two equivalent Sc(2) atoms. In the third Si site, Si(3,4) is bonded in a 9-coordinate geometry to one Er(4), one Er(5), one Er(6), two equivalent Er(1), two equivalent Sc(1), and two equivalent Sc(2) atoms. In the fourth Si site, Si(5) is bonded in a 9-coordinate geometry to one Er(4), one Er(5), one Er(6), two equivalent Er(3), two equivalent Sc(1), and two equivalent Sc(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.125
_cell_length_b   8.581
_cell_length_c   9.083
_cell_angle_alpha   58.058
_cell_angle_beta   90.001
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   405.086
_cell_formula_units_Z   6
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
  Er  Er0  1  0.750  0.266  0.708  1.0
  Er  Er1  1  0.750  0.734  0.975  1.0
  Er  Er2  1  0.750  0.999  0.305  1.0
  Er  Er3  1  0.250  0.746  0.254  1.0
  Er  Er4  1  0.250  0.254  0.999  1.0
  Er  Er5  1  0.250  0.000  0.752  1.0
  Sc  Sc6  1  0.498  0.310  0.347  1.0
  Sc  Sc7  1  0.498  0.690  0.657  1.0
  Sc  Sc8  1  0.002  0.690  0.657  1.0
  Sc  Sc9  1  0.002  0.310  0.347  1.0
  Sc  Sc10  1  0.750  0.631  0.363  1.0
  Sc  Sc11  1  0.750  0.368  0.995  1.0
  Si  Si12  1  0.554  0.000  0.023  1.0
  Si  Si13  1  0.946  0.000  0.023  1.0
  Si  Si14  1  0.750  1.000  0.616  1.0
  Si  Si15  1  0.250  0.405  0.583  1.0
  Si  Si16  1  0.250  0.595  0.988  1.0
  Si  Si17  1  0.250  1.000  0.407  1.0
[/CIF]
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