The compound described by Sm3NbSe3O4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), one O(1), one O(2), and one O(3) atom. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(3), one O(1), one O(3), and two equivalent O(2) atoms. Nb(1) is bonded in a 4-coordinate geometry to one Se(2), two equivalent Se(3), one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Sm(2) and four equivalent Sm(1) atoms to form distorted SeSm6 octahedra that share corners with four equivalent Se(3)Sm4Nb2 octahedra, corners with six equivalent O(3)Sm3Nb tetrahedra,  a cornercorner with one O(1)Sm3Nb trigonal pyramid, edges with two equivalent Se(3)Sm4Nb2 octahedra,  an edgeedge with one O(1)Sm3Nb trigonal pyramid, faces with two equivalent Se(1)Sm6 octahedra, and  a faceface with one O(1)Sm3Nb trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-49°. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to four equivalent Sm(1) and one Nb(1) atom. In the third Se site, Se(3) is bonded to two equivalent Sm(1), two equivalent Sm(2), and two equivalent Nb(1) atoms to form distorted SeSm4Nb2 octahedra that share corners with four equivalent Se(1)Sm6 octahedra, corners with two equivalent O(3)Sm3Nb tetrahedra, corners with two equivalent O(1)Sm3Nb trigonal pyramids, edges with two equivalent Se(3)Sm4Nb2 octahedra, edges with two equivalent Se(1)Sm6 octahedra, edges with two equivalent O(3)Sm3Nb tetrahedra, and edges with two equivalent O(1)Sm3Nb trigonal pyramids. The corner-sharing octahedral tilt angles range from 42-49°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Sm(2), two equivalent Sm(1), and one Nb(1) atom to form OSm3Nb tetrahedra that share corners with two equivalent Se(3)Sm4Nb2 octahedra, corners with six equivalent Se(1)Sm6 octahedra, corners with two equivalent O(1)Sm3Nb trigonal pyramids, edges with two equivalent Se(3)Sm4Nb2 octahedra, and  an edgeedge with one O(1)Sm3Nb trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-44°. In the second O site, O(1) is bonded to one Sm(2), two equivalent Sm(1), and one Nb(1) atom to form distorted OSm3Nb trigonal pyramids that share  a cornercorner with one Se(1)Sm6 octahedra, corners with two equivalent Se(3)Sm4Nb2 octahedra, corners with two equivalent O(3)Sm3Nb tetrahedra,  an edgeedge with one Se(1)Sm6 octahedra, edges with two equivalent Se(3)Sm4Nb2 octahedra,  an edgeedge with one O(3)Sm3Nb tetrahedra, and  a faceface with one Se(1)Sm6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the third O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Sm(1), one Sm(2), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Sm3NbSe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.950
_cell_length_b   7.810
_cell_length_c   14.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   813.674
_cell_formula_units_Z   4
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
  Sm  Sm0  1  0.713  0.507  0.847  1.0
  Sm  Sm1  1  0.283  0.250  0.918  1.0
  Sm  Sm2  1  0.287  0.493  0.153  1.0
  Sm  Sm3  1  0.787  0.493  0.347  1.0
  Sm  Sm4  1  0.213  0.993  0.653  1.0
  Sm  Sm5  1  0.787  0.007  0.347  1.0
  Sm  Sm6  1  0.213  0.507  0.653  1.0
  Sm  Sm7  1  0.713  0.993  0.847  1.0
  Sm  Sm8  1  0.287  0.007  0.153  1.0
  Sm  Sm9  1  0.783  0.250  0.582  1.0
  Sm  Sm10  1  0.717  0.750  0.082  1.0
  Sm  Sm11  1  0.217  0.750  0.418  1.0
  Nb  Nb12  1  0.675  0.250  0.068  1.0
  Nb  Nb13  1  0.325  0.750  0.932  1.0
  Nb  Nb14  1  0.825  0.750  0.568  1.0
  Nb  Nb15  1  0.175  0.250  0.432  1.0
  Se  Se16  1  0.997  0.250  0.772  1.0
  Se  Se17  1  0.051  0.750  0.798  1.0
  Se  Se18  1  0.003  0.750  0.228  1.0
  Se  Se19  1  0.449  0.250  0.298  1.0
  Se  Se20  1  0.497  0.250  0.728  1.0
  Se  Se21  1  0.551  0.750  0.702  1.0
  Se  Se22  1  0.500  0.000  0.500  1.0
  Se  Se23  1  0.949  0.250  0.202  1.0
  Se  Se24  1  0.503  0.750  0.272  1.0
  Se  Se25  1  0.000  0.500  0.000  1.0
  Se  Se26  1  0.000  0.000  0.000  1.0
  Se  Se27  1  0.500  0.500  0.500  1.0
  O  O28  1  0.358  0.750  0.062  1.0
  O  O29  1  0.386  0.527  0.886  1.0
  O  O30  1  0.858  0.750  0.438  1.0
  O  O31  1  0.386  0.973  0.886  1.0
  O  O32  1  0.868  0.250  0.432  1.0
  O  O33  1  0.614  0.473  0.114  1.0
  O  O34  1  0.632  0.750  0.932  1.0
  O  O35  1  0.886  0.973  0.614  1.0
  O  O36  1  0.114  0.027  0.386  1.0
  O  O37  1  0.368  0.250  0.068  1.0
  O  O38  1  0.132  0.750  0.568  1.0
  O  O39  1  0.614  0.027  0.114  1.0
  O  O40  1  0.114  0.473  0.386  1.0
  O  O41  1  0.642  0.250  0.938  1.0
  O  O42  1  0.142  0.250  0.562  1.0
  O  O43  1  0.886  0.527  0.614  1.0
[/CIF]
.
The compound described by Sm3NbSe3O4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), one O(1), one O(2), and one O(3) atom. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(3), one O(1), one O(3), and two equivalent O(2) atoms. Nb(1) is bonded in a 4-coordinate geometry to one Se(2), two equivalent Se(3), one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Sm(2) and four equivalent Sm(1) atoms to form distorted SeSm6 octahedra that share corners with four equivalent Se(3)Sm4Nb2 octahedra, corners with six equivalent O(3)Sm3Nb tetrahedra,  a cornercorner with one O(1)Sm3Nb trigonal pyramid, edges with two equivalent Se(3)Sm4Nb2 octahedra,  an edgeedge with one O(1)Sm3Nb trigonal pyramid, faces with two equivalent Se(1)Sm6 octahedra, and  a faceface with one O(1)Sm3Nb trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-49°. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to four equivalent Sm(1) and one Nb(1) atom. In the third Se site, Se(3) is bonded to two equivalent Sm(1), two equivalent Sm(2), and two equivalent Nb(1) atoms to form distorted SeSm4Nb2 octahedra that share corners with four equivalent Se(1)Sm6 octahedra, corners with two equivalent O(3)Sm3Nb tetrahedra, corners with two equivalent O(1)Sm3Nb trigonal pyramids, edges with two equivalent Se(3)Sm4Nb2 octahedra, edges with two equivalent Se(1)Sm6 octahedra, edges with two equivalent O(3)Sm3Nb tetrahedra, and edges with two equivalent O(1)Sm3Nb trigonal pyramids. The corner-sharing octahedral tilt angles range from 42-49°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Sm(2), two equivalent Sm(1), and one Nb(1) atom to form OSm3Nb tetrahedra that share corners with two equivalent Se(3)Sm4Nb2 octahedra, corners with six equivalent Se(1)Sm6 octahedra, corners with two equivalent O(1)Sm3Nb trigonal pyramids, edges with two equivalent Se(3)Sm4Nb2 octahedra, and  an edgeedge with one O(1)Sm3Nb trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-44°. In the second O site, O(1) is bonded to one Sm(2), two equivalent Sm(1), and one Nb(1) atom to form distorted OSm3Nb trigonal pyramids that share  a cornercorner with one Se(1)Sm6 octahedra, corners with two equivalent Se(3)Sm4Nb2 octahedra, corners with two equivalent O(3)Sm3Nb tetrahedra,  an edgeedge with one Se(1)Sm6 octahedra, edges with two equivalent Se(3)Sm4Nb2 octahedra,  an edgeedge with one O(3)Sm3Nb tetrahedra, and  a faceface with one Se(1)Sm6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the third O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Sm(1), one Sm(2), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Sm3NbSe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.950
_cell_length_b   7.810
_cell_length_c   14.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   813.674
_cell_formula_units_Z   4
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
  Sm  Sm0  1  0.713  0.507  0.847  1.0
  Sm  Sm1  1  0.283  0.250  0.918  1.0
  Sm  Sm2  1  0.287  0.493  0.153  1.0
  Sm  Sm3  1  0.787  0.493  0.347  1.0
  Sm  Sm4  1  0.213  0.993  0.653  1.0
  Sm  Sm5  1  0.787  0.007  0.347  1.0
  Sm  Sm6  1  0.213  0.507  0.653  1.0
  Sm  Sm7  1  0.713  0.993  0.847  1.0
  Sm  Sm8  1  0.287  0.007  0.153  1.0
  Sm  Sm9  1  0.783  0.250  0.582  1.0
  Sm  Sm10  1  0.717  0.750  0.082  1.0
  Sm  Sm11  1  0.217  0.750  0.418  1.0
  Nb  Nb12  1  0.675  0.250  0.068  1.0
  Nb  Nb13  1  0.325  0.750  0.932  1.0
  Nb  Nb14  1  0.825  0.750  0.568  1.0
  Nb  Nb15  1  0.175  0.250  0.432  1.0
  Se  Se16  1  0.997  0.250  0.772  1.0
  Se  Se17  1  0.051  0.750  0.798  1.0
  Se  Se18  1  0.003  0.750  0.228  1.0
  Se  Se19  1  0.449  0.250  0.298  1.0
  Se  Se20  1  0.497  0.250  0.728  1.0
  Se  Se21  1  0.551  0.750  0.702  1.0
  Se  Se22  1  0.500  0.000  0.500  1.0
  Se  Se23  1  0.949  0.250  0.202  1.0
  Se  Se24  1  0.503  0.750  0.272  1.0
  Se  Se25  1  0.000  0.500  0.000  1.0
  Se  Se26  1  0.000  0.000  0.000  1.0
  Se  Se27  1  0.500  0.500  0.500  1.0
  O  O28  1  0.358  0.750  0.062  1.0
  O  O29  1  0.386  0.527  0.886  1.0
  O  O30  1  0.858  0.750  0.438  1.0
  O  O31  1  0.386  0.973  0.886  1.0
  O  O32  1  0.868  0.250  0.432  1.0
  O  O33  1  0.614  0.473  0.114  1.0
  O  O34  1  0.632  0.750  0.932  1.0
  O  O35  1  0.886  0.973  0.614  1.0
  O  O36  1  0.114  0.027  0.386  1.0
  O  O37  1  0.368  0.250  0.068  1.0
  O  O38  1  0.132  0.750  0.568  1.0
  O  O39  1  0.614  0.027  0.114  1.0
  O  O40  1  0.114  0.473  0.386  1.0
  O  O41  1  0.642  0.250  0.938  1.0
  O  O42  1  0.142  0.250  0.562  1.0
  O  O43  1  0.886  0.527  0.614  1.0
[/CIF]
.