The structure described by CaSmAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Sm(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Al(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Sm(1), and one Al(1) atom to form distorted OCaSm4Al octahedra that share  a cornercorner with one O(2)Ca4SmAl octahedra, corners with four equivalent O(1)CaSm4Al octahedra, corners with twelve equivalent O(3)Ca2Sm2Al2 octahedra, edges with four equivalent O(2)Ca4SmAl octahedra, edges with four equivalent O(1)CaSm4Al octahedra, and faces with four equivalent O(3)Ca2Sm2Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Sm(1), and one Al(1) atom to form distorted OCa4SmAl octahedra that share  a cornercorner with one O(1)CaSm4Al octahedra, corners with four equivalent O(2)Ca4SmAl octahedra, corners with twelve equivalent O(3)Ca2Sm2Al2 octahedra, edges with four equivalent O(2)Ca4SmAl octahedra, edges with four equivalent O(1)CaSm4Al octahedra, and faces with four equivalent O(3)Ca2Sm2Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Sm(1), and two equivalent Al(1) atoms to form distorted OCa2Sm2Al2 octahedra that share corners with two equivalent O(3)Ca2Sm2Al2 octahedra, corners with six equivalent O(2)Ca4SmAl octahedra, corners with six equivalent O(1)CaSm4Al octahedra, edges with two equivalent O(3)Ca2Sm2Al2 octahedra, faces with two equivalent O(2)Ca4SmAl octahedra, faces with two equivalent O(1)CaSm4Al octahedra, and faces with four equivalent O(3)Ca2Sm2Al2 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSmAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.584
_cell_length_b   6.584
_cell_length_c   6.584
_cell_angle_alpha   147.370
_cell_angle_beta   147.370
_cell_angle_gamma   46.816
_symmetry_Int_Tables_number   1
_cell_volume   82.686
_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
  Ca  Ca0  1  0.643  0.643  0.000  1.0
  Sm  Sm1  1  0.358  0.358  0.000  1.0
  Al  Al2  1  0.007  0.007  0.000  1.0
  O  O3  1  0.832  0.832  0.000  1.0
  O  O4  1  0.167  0.167  0.000  1.0
  O  O5  1  0.996  0.496  0.500  1.0
  O  O6  1  0.496  0.996  0.500  1.0
[/CIF]
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The structure described by CaSmAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Sm(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Al(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Sm(1), and one Al(1) atom to form distorted OCaSm4Al octahedra that share  a cornercorner with one O(2)Ca4SmAl octahedra, corners with four equivalent O(1)CaSm4Al octahedra, corners with twelve equivalent O(3)Ca2Sm2Al2 octahedra, edges with four equivalent O(2)Ca4SmAl octahedra, edges with four equivalent O(1)CaSm4Al octahedra, and faces with four equivalent O(3)Ca2Sm2Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Sm(1), and one Al(1) atom to form distorted OCa4SmAl octahedra that share  a cornercorner with one O(1)CaSm4Al octahedra, corners with four equivalent O(2)Ca4SmAl octahedra, corners with twelve equivalent O(3)Ca2Sm2Al2 octahedra, edges with four equivalent O(2)Ca4SmAl octahedra, edges with four equivalent O(1)CaSm4Al octahedra, and faces with four equivalent O(3)Ca2Sm2Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Sm(1), and two equivalent Al(1) atoms to form distorted OCa2Sm2Al2 octahedra that share corners with two equivalent O(3)Ca2Sm2Al2 octahedra, corners with six equivalent O(2)Ca4SmAl octahedra, corners with six equivalent O(1)CaSm4Al octahedra, edges with two equivalent O(3)Ca2Sm2Al2 octahedra, faces with two equivalent O(2)Ca4SmAl octahedra, faces with two equivalent O(1)CaSm4Al octahedra, and faces with four equivalent O(3)Ca2Sm2Al2 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSmAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.584
_cell_length_b   6.584
_cell_length_c   6.584
_cell_angle_alpha   147.370
_cell_angle_beta   147.370
_cell_angle_gamma   46.816
_symmetry_Int_Tables_number   1
_cell_volume   82.686
_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
  Ca  Ca0  1  0.643  0.643  0.000  1.0
  Sm  Sm1  1  0.358  0.358  0.000  1.0
  Al  Al2  1  0.007  0.007  0.000  1.0
  O  O3  1  0.832  0.832  0.000  1.0
  O  O4  1  0.167  0.167  0.000  1.0
  O  O5  1  0.996  0.496  0.500  1.0
  O  O6  1  0.496  0.996  0.500  1.0
[/CIF]
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