The compound described by Nd3Si3Al3O12N2 is Esseneite-derived structured and crystallizes in the monoclinic C2 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(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(1) atoms. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Si(2)N2O2 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(1), one O(2), one O(4), and one O(5) atom to form corner-sharing SiNO3 tetrahedra. In the second Si site, Si(2) is bonded to two equivalent N(1) and two equivalent O(6) atoms to form SiN2O2 tetrahedra that share corners with two equivalent Al(2)O6 octahedra and corners with two equivalent Si(1)NO3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. N(1) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Si(1), and one Si(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(2), one Al(2), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Nd(1), one Nd(2), one Al(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded to one Nd(2), two equivalent Nd(1), and one Si(1) atom to form distorted corner-sharing ONd3Si tetrahedra. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Nd(1), one Al(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nd(1), one Al(2), and one Si(2) atom. is represented by the CIF card [CIF]
data_Nd3Al3Si3(NO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.986
_cell_length_c   4.923
_cell_angle_alpha   89.320
_cell_angle_beta   89.320
_cell_angle_gamma   61.148
_symmetry_Int_Tables_number   1
_cell_volume   274.973
_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
  Nd  Nd0  1  0.583  0.013  0.006  1.0
  Nd  Nd1  1  0.987  0.417  0.994  1.0
  Nd  Nd2  1  0.416  0.584  0.000  1.0
  Al  Al3  1  0.237  0.990  0.520  1.0
  Al  Al4  1  0.006  0.994  0.000  1.0
  Al  Al5  1  0.010  0.763  0.480  1.0
  Si  Si6  1  0.670  0.667  0.542  1.0
  Si  Si7  1  0.333  0.330  0.458  1.0
  Si  Si8  1  0.738  0.262  0.500  1.0
  N  N9  1  0.699  0.461  0.685  1.0
  N  N10  1  0.539  0.301  0.315  1.0
  O  O11  1  0.213  0.859  0.249  1.0
  O  O12  1  0.473  0.846  0.677  1.0
  O  O13  1  0.873  0.895  0.198  1.0
  O  O14  1  0.660  0.677  0.209  1.0
  O  O15  1  0.844  0.700  0.666  1.0
  O  O16  1  0.141  0.787  0.751  1.0
  O  O17  1  0.154  0.527  0.323  1.0
  O  O18  1  0.909  0.213  0.265  1.0
  O  O19  1  0.105  0.127  0.802  1.0
  O  O20  1  0.323  0.340  0.791  1.0
  O  O21  1  0.300  0.156  0.334  1.0
  O  O22  1  0.787  0.091  0.735  1.0
[/CIF]
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The compound described by Nd3Si3Al3O12N2 is Esseneite-derived structured and crystallizes in the monoclinic C2 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(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(1) atoms. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Si(2)N2O2 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(1), one O(2), one O(4), and one O(5) atom to form corner-sharing SiNO3 tetrahedra. In the second Si site, Si(2) is bonded to two equivalent N(1) and two equivalent O(6) atoms to form SiN2O2 tetrahedra that share corners with two equivalent Al(2)O6 octahedra and corners with two equivalent Si(1)NO3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. N(1) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Si(1), and one Si(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(2), one Al(2), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Nd(1), one Nd(2), one Al(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded to one Nd(2), two equivalent Nd(1), and one Si(1) atom to form distorted corner-sharing ONd3Si tetrahedra. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Nd(1), one Al(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nd(1), one Al(2), and one Si(2) atom. is represented by the CIF card [CIF]
data_Nd3Al3Si3(NO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.986
_cell_length_c   4.923
_cell_angle_alpha   89.320
_cell_angle_beta   89.320
_cell_angle_gamma   61.148
_symmetry_Int_Tables_number   1
_cell_volume   274.973
_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
  Nd  Nd0  1  0.583  0.013  0.006  1.0
  Nd  Nd1  1  0.987  0.417  0.994  1.0
  Nd  Nd2  1  0.416  0.584  0.000  1.0
  Al  Al3  1  0.237  0.990  0.520  1.0
  Al  Al4  1  0.006  0.994  0.000  1.0
  Al  Al5  1  0.010  0.763  0.480  1.0
  Si  Si6  1  0.670  0.667  0.542  1.0
  Si  Si7  1  0.333  0.330  0.458  1.0
  Si  Si8  1  0.738  0.262  0.500  1.0
  N  N9  1  0.699  0.461  0.685  1.0
  N  N10  1  0.539  0.301  0.315  1.0
  O  O11  1  0.213  0.859  0.249  1.0
  O  O12  1  0.473  0.846  0.677  1.0
  O  O13  1  0.873  0.895  0.198  1.0
  O  O14  1  0.660  0.677  0.209  1.0
  O  O15  1  0.844  0.700  0.666  1.0
  O  O16  1  0.141  0.787  0.751  1.0
  O  O17  1  0.154  0.527  0.323  1.0
  O  O18  1  0.909  0.213  0.265  1.0
  O  O19  1  0.105  0.127  0.802  1.0
  O  O20  1  0.323  0.340  0.791  1.0
  O  O21  1  0.300  0.156  0.334  1.0
  O  O22  1  0.787  0.091  0.735  1.0
[/CIF]
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