The material structure described by Na2SmCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Sm(1) is bonded to one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form distorted SmO7 hexagonal pyramids that share corners with two equivalent Sm(1)O7 hexagonal pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Sm(1)O7 hexagonal pyramids and  an edgeedge with one Sm(1)O7 hexagonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Sm(1), and one C(1) atom to form distorted ONa2SmC trigonal pyramids that share corners with three equivalent O(6)Na2SmP tetrahedra and edges with two equivalent O(3)Na2SmC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Sm(1), and one C(1) atom to form distorted ONa2SmC trigonal pyramids that share corners with three equivalent O(6)Na2SmP tetrahedra and edges with two equivalent O(2)Na2SmC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Sm(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Na(1), two equivalent Sm(1), and one P(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Sm(1), and one P(1) atom to form distorted corner-sharing ONa2SmP tetrahedra. is represented by the CIF file [CIF]
data_Na2SmPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.112
_cell_length_b   5.186
_cell_length_c   9.414
_cell_angle_alpha   89.177
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.156
_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
  Na  Na0  1  0.495  0.229  0.794  1.0
  Na  Na1  1  0.005  0.229  0.794  1.0
  Na  Na2  1  0.505  0.771  0.206  1.0
  Na  Na3  1  0.995  0.771  0.206  1.0
  Sm  Sm4  1  0.750  0.764  0.623  1.0
  Sm  Sm5  1  0.250  0.236  0.377  1.0
  P  P6  1  0.250  0.707  0.587  1.0
  P  P7  1  0.750  0.293  0.413  1.0
  C  C8  1  0.750  0.731  0.924  1.0
  C  C9  1  0.250  0.269  0.076  1.0
  O  O10  1  0.250  0.299  0.943  1.0
  O  O11  1  0.750  0.957  0.860  1.0
  O  O12  1  0.750  0.532  0.837  1.0
  O  O13  1  0.071  0.832  0.650  1.0
  O  O14  1  0.429  0.832  0.650  1.0
  O  O15  1  0.750  0.251  0.580  1.0
  O  O16  1  0.250  0.409  0.611  1.0
  O  O17  1  0.750  0.591  0.389  1.0
  O  O18  1  0.250  0.749  0.420  1.0
  O  O19  1  0.571  0.168  0.350  1.0
  O  O20  1  0.929  0.168  0.350  1.0
  O  O21  1  0.250  0.468  0.163  1.0
  O  O22  1  0.250  0.043  0.140  1.0
  O  O23  1  0.750  0.701  0.057  1.0
[/CIF]
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The material structure described by Na2SmCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Sm(1) is bonded to one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form distorted SmO7 hexagonal pyramids that share corners with two equivalent Sm(1)O7 hexagonal pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Sm(1)O7 hexagonal pyramids and  an edgeedge with one Sm(1)O7 hexagonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Sm(1), and one C(1) atom to form distorted ONa2SmC trigonal pyramids that share corners with three equivalent O(6)Na2SmP tetrahedra and edges with two equivalent O(3)Na2SmC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Sm(1), and one C(1) atom to form distorted ONa2SmC trigonal pyramids that share corners with three equivalent O(6)Na2SmP tetrahedra and edges with two equivalent O(2)Na2SmC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Sm(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Na(1), two equivalent Sm(1), and one P(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Sm(1), and one P(1) atom to form distorted corner-sharing ONa2SmP tetrahedra. is represented by the CIF file [CIF]
data_Na2SmPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.112
_cell_length_b   5.186
_cell_length_c   9.414
_cell_angle_alpha   89.177
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.156
_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
  Na  Na0  1  0.495  0.229  0.794  1.0
  Na  Na1  1  0.005  0.229  0.794  1.0
  Na  Na2  1  0.505  0.771  0.206  1.0
  Na  Na3  1  0.995  0.771  0.206  1.0
  Sm  Sm4  1  0.750  0.764  0.623  1.0
  Sm  Sm5  1  0.250  0.236  0.377  1.0
  P  P6  1  0.250  0.707  0.587  1.0
  P  P7  1  0.750  0.293  0.413  1.0
  C  C8  1  0.750  0.731  0.924  1.0
  C  C9  1  0.250  0.269  0.076  1.0
  O  O10  1  0.250  0.299  0.943  1.0
  O  O11  1  0.750  0.957  0.860  1.0
  O  O12  1  0.750  0.532  0.837  1.0
  O  O13  1  0.071  0.832  0.650  1.0
  O  O14  1  0.429  0.832  0.650  1.0
  O  O15  1  0.750  0.251  0.580  1.0
  O  O16  1  0.250  0.409  0.611  1.0
  O  O17  1  0.750  0.591  0.389  1.0
  O  O18  1  0.250  0.749  0.420  1.0
  O  O19  1  0.571  0.168  0.350  1.0
  O  O20  1  0.929  0.168  0.350  1.0
  O  O21  1  0.250  0.468  0.163  1.0
  O  O22  1  0.250  0.043  0.140  1.0
  O  O23  1  0.750  0.701  0.057  1.0
[/CIF]
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