The structure described by Na2ZrTaSi2PO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one Si(2) atom. is represented by the CIF file [CIF]
data_Na2ZrTaSi2PO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.005
_cell_length_b   9.005
_cell_length_c   9.274
_cell_angle_alpha   90.313
_cell_angle_beta   119.024
_cell_angle_gamma   119.650
_symmetry_Int_Tables_number   1
_cell_volume   540.808
_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  0.869  0.755  0.249  1.0
  Na  Na1  1  0.494  0.880  0.749  1.0
  Na  Na2  1  0.001  0.491  0.504  1.0
  Na  Na3  1  0.013  0.003  0.004  1.0
  O  O4  1  0.367  0.489  0.088  1.0
  O  O5  1  0.594  0.866  0.078  1.0
  O  O6  1  0.214  0.719  0.084  1.0
  O  O7  1  0.212  0.984  0.578  1.0
  O  O8  1  0.599  0.221  0.588  1.0
  O  O9  1  0.365  0.370  0.584  1.0
  O  O10  1  0.648  0.507  0.926  1.0
  O  O11  1  0.421  0.143  0.918  1.0
  O  O12  1  0.777  0.271  0.912  1.0
  O  O13  1  0.775  0.997  0.418  1.0
  O  O14  1  0.419  0.779  0.426  1.0
  O  O15  1  0.641  0.635  0.412  1.0
  O  O16  1  0.352  0.577  0.768  1.0
  O  O17  1  0.206  0.783  0.769  1.0
  O  O18  1  0.982  0.409  0.771  1.0
  O  O19  1  0.986  0.063  0.269  1.0
  O  O20  1  0.191  0.917  0.268  1.0
  O  O21  1  0.363  0.289  0.271  1.0
  O  O22  1  0.658  0.447  0.231  1.0
  O  O23  1  0.789  0.225  0.225  1.0
  O  O24  1  0.999  0.570  0.227  1.0
  O  O25  1  0.000  0.936  0.725  1.0
  O  O26  1  0.784  0.073  0.731  1.0
  O  O27  1  0.657  0.728  0.727  1.0
  P  P28  1  0.500  0.461  0.248  1.0
  P  P29  1  0.788  0.249  0.748  1.0
  Si  Si30  1  0.787  0.043  0.249  1.0
  Si  Si31  1  0.210  0.748  0.252  1.0
  Si  Si32  1  0.206  0.962  0.749  1.0
  Si  Si33  1  0.504  0.542  0.752  1.0
  Ta  Ta34  1  0.707  0.352  0.060  1.0
  Ta  Ta35  1  0.708  0.853  0.560  1.0
  Zr  Zr36  1  0.292  0.650  0.941  1.0
  Zr  Zr37  1  0.291  0.149  0.441  1.0
[/CIF]
.
The structure described by Na2ZrTaSi2PO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one Si(2) atom. is represented by the CIF file [CIF]
data_Na2ZrTaSi2PO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.005
_cell_length_b   9.005
_cell_length_c   9.274
_cell_angle_alpha   90.313
_cell_angle_beta   119.024
_cell_angle_gamma   119.650
_symmetry_Int_Tables_number   1
_cell_volume   540.808
_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  0.869  0.755  0.249  1.0
  Na  Na1  1  0.494  0.880  0.749  1.0
  Na  Na2  1  0.001  0.491  0.504  1.0
  Na  Na3  1  0.013  0.003  0.004  1.0
  O  O4  1  0.367  0.489  0.088  1.0
  O  O5  1  0.594  0.866  0.078  1.0
  O  O6  1  0.214  0.719  0.084  1.0
  O  O7  1  0.212  0.984  0.578  1.0
  O  O8  1  0.599  0.221  0.588  1.0
  O  O9  1  0.365  0.370  0.584  1.0
  O  O10  1  0.648  0.507  0.926  1.0
  O  O11  1  0.421  0.143  0.918  1.0
  O  O12  1  0.777  0.271  0.912  1.0
  O  O13  1  0.775  0.997  0.418  1.0
  O  O14  1  0.419  0.779  0.426  1.0
  O  O15  1  0.641  0.635  0.412  1.0
  O  O16  1  0.352  0.577  0.768  1.0
  O  O17  1  0.206  0.783  0.769  1.0
  O  O18  1  0.982  0.409  0.771  1.0
  O  O19  1  0.986  0.063  0.269  1.0
  O  O20  1  0.191  0.917  0.268  1.0
  O  O21  1  0.363  0.289  0.271  1.0
  O  O22  1  0.658  0.447  0.231  1.0
  O  O23  1  0.789  0.225  0.225  1.0
  O  O24  1  0.999  0.570  0.227  1.0
  O  O25  1  0.000  0.936  0.725  1.0
  O  O26  1  0.784  0.073  0.731  1.0
  O  O27  1  0.657  0.728  0.727  1.0
  P  P28  1  0.500  0.461  0.248  1.0
  P  P29  1  0.788  0.249  0.748  1.0
  Si  Si30  1  0.787  0.043  0.249  1.0
  Si  Si31  1  0.210  0.748  0.252  1.0
  Si  Si32  1  0.206  0.962  0.749  1.0
  Si  Si33  1  0.504  0.542  0.752  1.0
  Ta  Ta34  1  0.707  0.352  0.060  1.0
  Ta  Ta35  1  0.708  0.853  0.560  1.0
  Zr  Zr36  1  0.292  0.650  0.941  1.0
  Zr  Zr37  1  0.291  0.149  0.441  1.0
[/CIF]
.