The material structure described by Li7Zr3Nb(TeO6)4 is Marcasite-derived structured and crystallizes in the trigonal R3 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to three equivalent O(1) and three equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to three equivalent O(8) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to three equivalent O(2) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to three equivalent O(3) and three equivalent O(7) atoms. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(5) atoms. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to three equivalent O(7) and three equivalent O(8) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Te(1)O6 octahedra and corners with three equivalent Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form ZrO6 octahedra that share corners with three equivalent Te(1)O6 octahedra and corners with three equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the third Zr site, Zr(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form ZrO6 octahedra that share corners with three equivalent Te(2)O6 octahedra and corners with three equivalent Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Te(2)O6 octahedra and corners with three equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TeO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second Te site, Te(2) is bonded to three equivalent O(3) and three equivalent O(7) atoms to form TeO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. In the third Te site, Te(3) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form TeO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. In the fourth Te site, Te(4) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form TeO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(6), one Zr(2), and one Te(3) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe tetrahedra. In the second O site, O(2) is bonded to one Li(3), one Li(4), one Zr(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(5), one Nb(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Zr(1), and one Te(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(6), one Zr(2), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Nb(1), and one Te(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(5), one Li(7), one Zr(3), and one Te(2) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(7), one Zr(3), and one Te(4) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe tetrahedra. is represented by the CIF card [CIF]
data_Li7Zr3Nb(TeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.705
_cell_length_b   18.705
_cell_length_c   18.705
_cell_angle_alpha   16.159
_cell_angle_beta   16.159
_cell_angle_gamma   16.159
_symmetry_Int_Tables_number   1
_cell_volume   441.922
_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
  Li  Li0  1  0.443  0.443  0.443  1.0
  Li  Li1  1  0.942  0.942  0.942  1.0
  Li  Li2  1  0.692  0.692  0.692  1.0
  Li  Li3  1  0.322  0.322  0.322  1.0
  Li  Li4  1  0.192  0.192  0.192  1.0
  Li  Li5  1  0.072  0.072  0.072  1.0
  Li  Li6  1  0.571  0.571  0.571  1.0
  Zr  Zr7  1  0.000  0.000  0.000  1.0
  Zr  Zr8  1  0.751  0.751  0.751  1.0
  Zr  Zr9  1  0.250  0.250  0.250  1.0
  Nb  Nb10  1  0.500  0.500  0.500  1.0
  Te  Te11  1  0.375  0.375  0.375  1.0
  Te  Te12  1  0.874  0.874  0.874  1.0
  Te  Te13  1  0.126  0.126  0.126  1.0
  Te  Te14  1  0.625  0.625  0.625  1.0
  O  O15  1  0.823  0.409  0.080  1.0
  O  O16  1  0.658  0.333  0.070  1.0
  O  O17  1  0.333  0.070  0.658  1.0
  O  O18  1  0.816  0.568  0.177  1.0
  O  O19  1  0.676  0.935  0.323  1.0
  O  O20  1  0.425  0.685  0.074  1.0
  O  O21  1  0.211  0.412  0.813  1.0
  O  O22  1  0.412  0.813  0.211  1.0
  O  O23  1  0.074  0.425  0.685  1.0
  O  O24  1  0.571  0.930  0.179  1.0
  O  O25  1  0.070  0.658  0.333  1.0
  O  O26  1  0.321  0.907  0.582  1.0
  O  O27  1  0.177  0.816  0.568  1.0
  O  O28  1  0.080  0.823  0.409  1.0
  O  O29  1  0.930  0.179  0.571  1.0
  O  O30  1  0.685  0.074  0.425  1.0
  O  O31  1  0.935  0.323  0.676  1.0
  O  O32  1  0.813  0.211  0.412  1.0
  O  O33  1  0.568  0.177  0.816  1.0
  O  O34  1  0.409  0.080  0.823  1.0
  O  O35  1  0.907  0.582  0.321  1.0
  O  O36  1  0.582  0.321  0.907  1.0
  O  O37  1  0.179  0.571  0.930  1.0
  O  O38  1  0.323  0.676  0.935  1.0
[/CIF]
.
The material structure described by Li7Zr3Nb(TeO6)4 is Marcasite-derived structured and crystallizes in the trigonal R3 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to three equivalent O(1) and three equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to three equivalent O(8) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to three equivalent O(2) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to three equivalent O(3) and three equivalent O(7) atoms. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(5) atoms. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to three equivalent O(7) and three equivalent O(8) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Te(1)O6 octahedra and corners with three equivalent Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form ZrO6 octahedra that share corners with three equivalent Te(1)O6 octahedra and corners with three equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the third Zr site, Zr(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form ZrO6 octahedra that share corners with three equivalent Te(2)O6 octahedra and corners with three equivalent Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Te(2)O6 octahedra and corners with three equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TeO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second Te site, Te(2) is bonded to three equivalent O(3) and three equivalent O(7) atoms to form TeO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. In the third Te site, Te(3) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form TeO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. In the fourth Te site, Te(4) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form TeO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(6), one Zr(2), and one Te(3) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe tetrahedra. In the second O site, O(2) is bonded to one Li(3), one Li(4), one Zr(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(5), one Nb(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Zr(1), and one Te(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(6), one Zr(2), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Nb(1), and one Te(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(5), one Li(7), one Zr(3), and one Te(2) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(7), one Zr(3), and one Te(4) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe tetrahedra. is represented by the CIF card [CIF]
data_Li7Zr3Nb(TeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.705
_cell_length_b   18.705
_cell_length_c   18.705
_cell_angle_alpha   16.159
_cell_angle_beta   16.159
_cell_angle_gamma   16.159
_symmetry_Int_Tables_number   1
_cell_volume   441.922
_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
  Li  Li0  1  0.443  0.443  0.443  1.0
  Li  Li1  1  0.942  0.942  0.942  1.0
  Li  Li2  1  0.692  0.692  0.692  1.0
  Li  Li3  1  0.322  0.322  0.322  1.0
  Li  Li4  1  0.192  0.192  0.192  1.0
  Li  Li5  1  0.072  0.072  0.072  1.0
  Li  Li6  1  0.571  0.571  0.571  1.0
  Zr  Zr7  1  0.000  0.000  0.000  1.0
  Zr  Zr8  1  0.751  0.751  0.751  1.0
  Zr  Zr9  1  0.250  0.250  0.250  1.0
  Nb  Nb10  1  0.500  0.500  0.500  1.0
  Te  Te11  1  0.375  0.375  0.375  1.0
  Te  Te12  1  0.874  0.874  0.874  1.0
  Te  Te13  1  0.126  0.126  0.126  1.0
  Te  Te14  1  0.625  0.625  0.625  1.0
  O  O15  1  0.823  0.409  0.080  1.0
  O  O16  1  0.658  0.333  0.070  1.0
  O  O17  1  0.333  0.070  0.658  1.0
  O  O18  1  0.816  0.568  0.177  1.0
  O  O19  1  0.676  0.935  0.323  1.0
  O  O20  1  0.425  0.685  0.074  1.0
  O  O21  1  0.211  0.412  0.813  1.0
  O  O22  1  0.412  0.813  0.211  1.0
  O  O23  1  0.074  0.425  0.685  1.0
  O  O24  1  0.571  0.930  0.179  1.0
  O  O25  1  0.070  0.658  0.333  1.0
  O  O26  1  0.321  0.907  0.582  1.0
  O  O27  1  0.177  0.816  0.568  1.0
  O  O28  1  0.080  0.823  0.409  1.0
  O  O29  1  0.930  0.179  0.571  1.0
  O  O30  1  0.685  0.074  0.425  1.0
  O  O31  1  0.935  0.323  0.676  1.0
  O  O32  1  0.813  0.211  0.412  1.0
  O  O33  1  0.568  0.177  0.816  1.0
  O  O34  1  0.409  0.080  0.823  1.0
  O  O35  1  0.907  0.582  0.321  1.0
  O  O36  1  0.582  0.321  0.907  1.0
  O  O37  1  0.179  0.571  0.930  1.0
  O  O38  1  0.323  0.676  0.935  1.0
[/CIF]
.