The material described by Na3ZrTa(SiO4)3 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), and two equivalent O(4) atoms. Zr(1) is bonded to one O(1), one O(11), one O(4), one O(5), 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 Si(3)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) 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 Si(3)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(12), one O(3), and one O(4) 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 17-39°. In the second Si site, Si(2) is bonded to one O(2), one O(5), one O(7), and one O(9) 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 23-40°. In the third Si site, Si(3) is bonded to one O(1), one O(10), one O(6), 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 17-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ta(1), and one Si(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(3), one Zr(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Zr(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Ta(1), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Ta(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Zr(1) and one Si(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(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(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3ZrTa(SiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.147
_cell_length_b   9.169
_cell_length_c   9.169
_cell_angle_alpha   119.902
_cell_angle_beta   119.752
_cell_angle_gamma   60.248
_symmetry_Int_Tables_number   1
_cell_volume   546.248
_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  0.002  0.526  0.018  1.0
  Na  Na1  1  0.502  0.982  0.474  1.0
  Na  Na2  1  0.255  0.390  0.390  1.0
  Na  Na3  1  0.755  0.610  0.610  1.0
  Na  Na4  1  0.707  0.245  0.869  1.0
  Na  Na5  1  0.207  0.131  0.755  1.0
  O  O6  1  0.255  0.587  0.280  1.0
  O  O7  1  0.241  0.271  0.568  1.0
  O  O8  1  0.741  0.432  0.729  1.0
  O  O9  1  0.755  0.720  0.413  1.0
  O  O10  1  0.419  0.858  0.993  1.0
  O  O11  1  0.068  0.010  0.879  1.0
  O  O12  1  0.568  0.121  0.990  1.0
  O  O13  1  0.919  0.007  0.142  1.0
  O  O14  1  0.250  0.417  0.904  1.0
  O  O15  1  0.243  0.937  0.454  1.0
  O  O16  1  0.743  0.546  0.063  1.0
  O  O17  1  0.750  0.096  0.583  1.0
  O  O18  1  0.422  0.497  0.786  1.0
  O  O19  1  0.087  0.804  0.514  1.0
  O  O20  1  0.587  0.486  0.196  1.0
  O  O21  1  0.922  0.214  0.503  1.0
  O  O22  1  0.065  0.618  0.696  1.0
  O  O23  1  0.438  0.708  0.637  1.0
  O  O24  1  0.938  0.363  0.292  1.0
  O  O25  1  0.565  0.304  0.382  1.0
  O  O26  1  0.259  0.221  0.075  1.0
  O  O27  1  0.242  0.055  0.232  1.0
  O  O28  1  0.742  0.768  0.945  1.0
  O  O29  1  0.759  0.925  0.779  1.0
  Si  Si30  1  0.247  0.036  0.046  1.0
  Si  Si31  1  0.747  0.954  0.964  1.0
  Si  Si32  1  0.244  0.456  0.746  1.0
  Si  Si33  1  0.257  0.756  0.464  1.0
  Si  Si34  1  0.757  0.536  0.244  1.0
  Si  Si35  1  0.744  0.254  0.544  1.0
  Ta  Ta36  1  0.066  0.139  0.353  1.0
  Ta  Ta37  1  0.566  0.647  0.861  1.0
  Zr  Zr38  1  0.433  0.357  0.144  1.0
  Zr  Zr39  1  0.933  0.856  0.643  1.0
[/CIF]
.
The material described by Na3ZrTa(SiO4)3 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), and two equivalent O(4) atoms. Zr(1) is bonded to one O(1), one O(11), one O(4), one O(5), 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 Si(3)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) 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 Si(3)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(12), one O(3), and one O(4) 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 17-39°. In the second Si site, Si(2) is bonded to one O(2), one O(5), one O(7), and one O(9) 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 23-40°. In the third Si site, Si(3) is bonded to one O(1), one O(10), one O(6), 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 17-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ta(1), and one Si(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(3), one Zr(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Zr(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Ta(1), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Ta(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Zr(1) and one Si(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(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(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3ZrTa(SiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.147
_cell_length_b   9.169
_cell_length_c   9.169
_cell_angle_alpha   119.902
_cell_angle_beta   119.752
_cell_angle_gamma   60.248
_symmetry_Int_Tables_number   1
_cell_volume   546.248
_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  0.002  0.526  0.018  1.0
  Na  Na1  1  0.502  0.982  0.474  1.0
  Na  Na2  1  0.255  0.390  0.390  1.0
  Na  Na3  1  0.755  0.610  0.610  1.0
  Na  Na4  1  0.707  0.245  0.869  1.0
  Na  Na5  1  0.207  0.131  0.755  1.0
  O  O6  1  0.255  0.587  0.280  1.0
  O  O7  1  0.241  0.271  0.568  1.0
  O  O8  1  0.741  0.432  0.729  1.0
  O  O9  1  0.755  0.720  0.413  1.0
  O  O10  1  0.419  0.858  0.993  1.0
  O  O11  1  0.068  0.010  0.879  1.0
  O  O12  1  0.568  0.121  0.990  1.0
  O  O13  1  0.919  0.007  0.142  1.0
  O  O14  1  0.250  0.417  0.904  1.0
  O  O15  1  0.243  0.937  0.454  1.0
  O  O16  1  0.743  0.546  0.063  1.0
  O  O17  1  0.750  0.096  0.583  1.0
  O  O18  1  0.422  0.497  0.786  1.0
  O  O19  1  0.087  0.804  0.514  1.0
  O  O20  1  0.587  0.486  0.196  1.0
  O  O21  1  0.922  0.214  0.503  1.0
  O  O22  1  0.065  0.618  0.696  1.0
  O  O23  1  0.438  0.708  0.637  1.0
  O  O24  1  0.938  0.363  0.292  1.0
  O  O25  1  0.565  0.304  0.382  1.0
  O  O26  1  0.259  0.221  0.075  1.0
  O  O27  1  0.242  0.055  0.232  1.0
  O  O28  1  0.742  0.768  0.945  1.0
  O  O29  1  0.759  0.925  0.779  1.0
  Si  Si30  1  0.247  0.036  0.046  1.0
  Si  Si31  1  0.747  0.954  0.964  1.0
  Si  Si32  1  0.244  0.456  0.746  1.0
  Si  Si33  1  0.257  0.756  0.464  1.0
  Si  Si34  1  0.757  0.536  0.244  1.0
  Si  Si35  1  0.744  0.254  0.544  1.0
  Ta  Ta36  1  0.066  0.139  0.353  1.0
  Ta  Ta37  1  0.566  0.647  0.861  1.0
  Zr  Zr38  1  0.433  0.357  0.144  1.0
  Zr  Zr39  1  0.933  0.856  0.643  1.0
[/CIF]
.