The material described by TiZnSiO5 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-44°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-44°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted see-saw-like geometry to one O(10), one O(2), one O(4), and one O(7) atom. In the second Zn site, Zn(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(6), and one O(9) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. In the second Si site, Si(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2), one Zn(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Zn(2), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(2), one Zn(2), and one Si(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one Zn(1), and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one Si(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(1) atom. is represented by the CIF file [CIF]
data_TiZnSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.448
_cell_length_b   5.448
_cell_length_c   7.386
_cell_angle_alpha   106.762
_cell_angle_beta   107.088
_cell_angle_gamma   96.987
_symmetry_Int_Tables_number   1
_cell_volume   195.465
_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
  Ti  Ti0  1  0.009  0.495  0.509  1.0
  Ti  Ti1  1  0.992  0.509  0.010  1.0
  Zn  Zn2  1  0.822  0.915  0.355  1.0
  Zn  Zn3  1  0.417  0.337  0.863  1.0
  Si  Si4  1  0.324  0.134  0.232  1.0
  Si  Si5  1  0.635  0.828  0.727  1.0
  O  O6  1  0.261  0.304  0.078  1.0
  O  O7  1  0.132  0.186  0.369  1.0
  O  O8  1  0.692  0.645  0.872  1.0
  O  O9  1  0.817  0.774  0.582  1.0
  O  O10  1  0.325  0.731  0.583  1.0
  O  O11  1  0.693  0.142  0.858  1.0
  O  O12  1  0.637  0.203  0.366  1.0
  O  O13  1  0.243  0.819  0.098  1.0
  O  O14  1  0.076  0.407  0.735  1.0
  O  O15  1  0.889  0.571  0.229  1.0
[/CIF]
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The material described by TiZnSiO5 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-44°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-44°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted see-saw-like geometry to one O(10), one O(2), one O(4), and one O(7) atom. In the second Zn site, Zn(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(6), and one O(9) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. In the second Si site, Si(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2), one Zn(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Zn(2), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(2), one Zn(2), and one Si(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one Zn(1), and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one Si(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(1) atom. is represented by the CIF file [CIF]
data_TiZnSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.448
_cell_length_b   5.448
_cell_length_c   7.386
_cell_angle_alpha   106.762
_cell_angle_beta   107.088
_cell_angle_gamma   96.987
_symmetry_Int_Tables_number   1
_cell_volume   195.465
_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
  Ti  Ti0  1  0.009  0.495  0.509  1.0
  Ti  Ti1  1  0.992  0.509  0.010  1.0
  Zn  Zn2  1  0.822  0.915  0.355  1.0
  Zn  Zn3  1  0.417  0.337  0.863  1.0
  Si  Si4  1  0.324  0.134  0.232  1.0
  Si  Si5  1  0.635  0.828  0.727  1.0
  O  O6  1  0.261  0.304  0.078  1.0
  O  O7  1  0.132  0.186  0.369  1.0
  O  O8  1  0.692  0.645  0.872  1.0
  O  O9  1  0.817  0.774  0.582  1.0
  O  O10  1  0.325  0.731  0.583  1.0
  O  O11  1  0.693  0.142  0.858  1.0
  O  O12  1  0.637  0.203  0.366  1.0
  O  O13  1  0.243  0.819  0.098  1.0
  O  O14  1  0.076  0.407  0.735  1.0
  O  O15  1  0.889  0.571  0.229  1.0
[/CIF]
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