The material structure described by CaNaAsO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-69°. Ca(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form CaO6 octahedra that share corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and  an edgeedge with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-69°. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra,  an edgeedge with one Ca(1)O6 octahedra, and edges with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Ca(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Ca(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Ca(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCaAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.318
_cell_length_b   6.748
_cell_length_c   11.633
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.405
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.000  0.500  0.500  1.0
  Na  Na3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.506  0.750  0.281  1.0
  Ca  Ca5  1  0.994  0.750  0.781  1.0
  Ca  Ca6  1  0.494  0.250  0.719  1.0
  Ca  Ca7  1  0.006  0.250  0.219  1.0
  As  As8  1  0.432  0.750  0.598  1.0
  As  As9  1  0.068  0.750  0.098  1.0
  As  As10  1  0.568  0.250  0.402  1.0
  As  As11  1  0.932  0.250  0.902  1.0
  O  O12  1  0.315  0.750  0.460  1.0
  O  O13  1  0.185  0.750  0.960  1.0
  O  O14  1  0.685  0.250  0.540  1.0
  O  O15  1  0.815  0.250  0.040  1.0
  O  O16  1  0.754  0.750  0.604  1.0
  O  O17  1  0.746  0.750  0.104  1.0
  O  O18  1  0.246  0.250  0.396  1.0
  O  O19  1  0.254  0.250  0.896  1.0
  O  O20  1  0.295  0.550  0.668  1.0
  O  O21  1  0.205  0.950  0.168  1.0
  O  O22  1  0.705  0.050  0.332  1.0
  O  O23  1  0.795  0.450  0.832  1.0
  O  O24  1  0.705  0.450  0.332  1.0
  O  O25  1  0.795  0.050  0.832  1.0
  O  O26  1  0.295  0.950  0.668  1.0
  O  O27  1  0.205  0.550  0.168  1.0
[/CIF]
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The material structure described by CaNaAsO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-69°. Ca(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form CaO6 octahedra that share corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and  an edgeedge with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-69°. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra,  an edgeedge with one Ca(1)O6 octahedra, and edges with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Ca(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Ca(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Ca(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCaAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.318
_cell_length_b   6.748
_cell_length_c   11.633
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.405
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.000  0.500  0.500  1.0
  Na  Na3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.506  0.750  0.281  1.0
  Ca  Ca5  1  0.994  0.750  0.781  1.0
  Ca  Ca6  1  0.494  0.250  0.719  1.0
  Ca  Ca7  1  0.006  0.250  0.219  1.0
  As  As8  1  0.432  0.750  0.598  1.0
  As  As9  1  0.068  0.750  0.098  1.0
  As  As10  1  0.568  0.250  0.402  1.0
  As  As11  1  0.932  0.250  0.902  1.0
  O  O12  1  0.315  0.750  0.460  1.0
  O  O13  1  0.185  0.750  0.960  1.0
  O  O14  1  0.685  0.250  0.540  1.0
  O  O15  1  0.815  0.250  0.040  1.0
  O  O16  1  0.754  0.750  0.604  1.0
  O  O17  1  0.746  0.750  0.104  1.0
  O  O18  1  0.246  0.250  0.396  1.0
  O  O19  1  0.254  0.250  0.896  1.0
  O  O20  1  0.295  0.550  0.668  1.0
  O  O21  1  0.205  0.950  0.168  1.0
  O  O22  1  0.705  0.050  0.332  1.0
  O  O23  1  0.795  0.450  0.832  1.0
  O  O24  1  0.705  0.450  0.332  1.0
  O  O25  1  0.795  0.050  0.832  1.0
  O  O26  1  0.295  0.950  0.668  1.0
  O  O27  1  0.205  0.550  0.168  1.0
[/CIF]
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