The material described by Nd3Si6N11 crystallizes in the tetragonal P4bm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one N(2), one N(4), two equivalent N(1), and four equivalent N(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent N(3) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(2), one N(4), and two equivalent N(3) atoms to form corner-sharing SiN4 tetrahedra. In the second Si site, Si(2) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form corner-sharing SiN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Nd(1), one Si(1), and two equivalent Si(2) atoms. In the second N site, N(1) is bonded to one Nd(1), one Nd(2), and two equivalent Si(2) atoms to form a mixture of distorted corner and edge-sharing NNd2Si2 trigonal pyramids. In the third N site, N(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nd(1) and two equivalent Si(1) atoms. In the fourth N site, N(3) is bonded in a 2-coordinate geometry to one Nd(2), two equivalent Nd(1), one Si(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3Si6N11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.081
_cell_length_b   10.081
_cell_length_c   4.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   493.663
_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
  Nd  Nd0  1  0.182  0.682  0.004  1.0
  Nd  Nd1  1  0.818  0.318  0.004  1.0
  Nd  Nd2  1  0.682  0.818  0.004  1.0
  Nd  Nd3  1  0.318  0.182  0.004  1.0
  Nd  Nd4  1  0.000  0.000  0.988  1.0
  Nd  Nd5  1  0.500  0.500  0.988  1.0
  Si  Si6  1  0.617  0.117  0.042  1.0
  Si  Si7  1  0.383  0.883  0.042  1.0
  Si  Si8  1  0.117  0.383  0.042  1.0
  Si  Si9  1  0.883  0.617  0.042  1.0
  Si  Si10  1  0.079  0.209  0.532  1.0
  Si  Si11  1  0.921  0.791  0.532  1.0
  Si  Si12  1  0.209  0.921  0.532  1.0
  Si  Si13  1  0.421  0.709  0.532  1.0
  Si  Si14  1  0.791  0.079  0.532  1.0
  Si  Si15  1  0.579  0.291  0.532  1.0
  Si  Si16  1  0.291  0.421  0.532  1.0
  Si  Si17  1  0.709  0.579  0.532  1.0
  N  N18  1  0.179  0.080  0.643  1.0
  N  N19  1  0.821  0.920  0.643  1.0
  N  N20  1  0.080  0.821  0.643  1.0
  N  N21  1  0.321  0.580  0.643  1.0
  N  N22  1  0.920  0.179  0.643  1.0
  N  N23  1  0.679  0.420  0.643  1.0
  N  N24  1  0.420  0.321  0.643  1.0
  N  N25  1  0.580  0.679  0.643  1.0
  N  N26  1  0.000  0.500  0.071  1.0
  N  N27  1  0.500  0.000  0.071  1.0
  N  N28  1  0.076  0.230  0.179  1.0
  N  N29  1  0.924  0.770  0.179  1.0
  N  N30  1  0.230  0.924  0.179  1.0
  N  N31  1  0.424  0.730  0.179  1.0
  N  N32  1  0.770  0.076  0.179  1.0
  N  N33  1  0.576  0.270  0.179  1.0
  N  N34  1  0.270  0.424  0.179  1.0
  N  N35  1  0.730  0.576  0.179  1.0
  N  N36  1  0.653  0.153  0.696  1.0
  N  N37  1  0.347  0.847  0.696  1.0
  N  N38  1  0.153  0.347  0.696  1.0
  N  N39  1  0.847  0.653  0.696  1.0
[/CIF]
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The material described by Nd3Si6N11 crystallizes in the tetragonal P4bm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one N(2), one N(4), two equivalent N(1), and four equivalent N(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent N(3) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(2), one N(4), and two equivalent N(3) atoms to form corner-sharing SiN4 tetrahedra. In the second Si site, Si(2) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form corner-sharing SiN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Nd(1), one Si(1), and two equivalent Si(2) atoms. In the second N site, N(1) is bonded to one Nd(1), one Nd(2), and two equivalent Si(2) atoms to form a mixture of distorted corner and edge-sharing NNd2Si2 trigonal pyramids. In the third N site, N(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nd(1) and two equivalent Si(1) atoms. In the fourth N site, N(3) is bonded in a 2-coordinate geometry to one Nd(2), two equivalent Nd(1), one Si(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3Si6N11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.081
_cell_length_b   10.081
_cell_length_c   4.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   493.663
_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
  Nd  Nd0  1  0.182  0.682  0.004  1.0
  Nd  Nd1  1  0.818  0.318  0.004  1.0
  Nd  Nd2  1  0.682  0.818  0.004  1.0
  Nd  Nd3  1  0.318  0.182  0.004  1.0
  Nd  Nd4  1  0.000  0.000  0.988  1.0
  Nd  Nd5  1  0.500  0.500  0.988  1.0
  Si  Si6  1  0.617  0.117  0.042  1.0
  Si  Si7  1  0.383  0.883  0.042  1.0
  Si  Si8  1  0.117  0.383  0.042  1.0
  Si  Si9  1  0.883  0.617  0.042  1.0
  Si  Si10  1  0.079  0.209  0.532  1.0
  Si  Si11  1  0.921  0.791  0.532  1.0
  Si  Si12  1  0.209  0.921  0.532  1.0
  Si  Si13  1  0.421  0.709  0.532  1.0
  Si  Si14  1  0.791  0.079  0.532  1.0
  Si  Si15  1  0.579  0.291  0.532  1.0
  Si  Si16  1  0.291  0.421  0.532  1.0
  Si  Si17  1  0.709  0.579  0.532  1.0
  N  N18  1  0.179  0.080  0.643  1.0
  N  N19  1  0.821  0.920  0.643  1.0
  N  N20  1  0.080  0.821  0.643  1.0
  N  N21  1  0.321  0.580  0.643  1.0
  N  N22  1  0.920  0.179  0.643  1.0
  N  N23  1  0.679  0.420  0.643  1.0
  N  N24  1  0.420  0.321  0.643  1.0
  N  N25  1  0.580  0.679  0.643  1.0
  N  N26  1  0.000  0.500  0.071  1.0
  N  N27  1  0.500  0.000  0.071  1.0
  N  N28  1  0.076  0.230  0.179  1.0
  N  N29  1  0.924  0.770  0.179  1.0
  N  N30  1  0.230  0.924  0.179  1.0
  N  N31  1  0.424  0.730  0.179  1.0
  N  N32  1  0.770  0.076  0.179  1.0
  N  N33  1  0.576  0.270  0.179  1.0
  N  N34  1  0.270  0.424  0.179  1.0
  N  N35  1  0.730  0.576  0.179  1.0
  N  N36  1  0.653  0.153  0.696  1.0
  N  N37  1  0.347  0.847  0.696  1.0
  N  N38  1  0.153  0.347  0.696  1.0
  N  N39  1  0.847  0.653  0.696  1.0
[/CIF]
.