The material structure described by Ti2Zn3(Si2O7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Zn(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. 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(1), one O(2), and two equivalent O(7) atoms. In the second Zn site, Zn(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-52°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Zn(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-68°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), one Zn(1), one Zn(2), and one Si(2) atom to form distorted corner-sharing OTiZn2Si tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Zn(2), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Zn3(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.197
_cell_length_b   9.197
_cell_length_c   9.805
_cell_angle_alpha   61.303
_cell_angle_beta   61.303
_cell_angle_gamma   49.573
_symmetry_Int_Tables_number   1
_cell_volume   535.827
_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  0.814  0.186  0.750  1.0
  Ti  Ti1  1  0.186  0.814  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Zn  Zn4  1  0.073  0.284  0.089  1.0
  Zn  Zn5  1  0.716  0.927  0.411  1.0
  Zn  Zn6  1  0.284  0.073  0.589  1.0
  Zn  Zn7  1  0.394  0.606  0.750  1.0
  Zn  Zn8  1  0.927  0.716  0.911  1.0
  Zn  Zn9  1  0.606  0.394  0.250  1.0
  Si  Si10  1  0.524  0.107  0.711  1.0
  Si  Si11  1  0.107  0.524  0.211  1.0
  Si  Si12  1  0.525  0.234  0.099  1.0
  Si  Si13  1  0.234  0.525  0.599  1.0
  Si  Si14  1  0.893  0.476  0.789  1.0
  Si  Si15  1  0.475  0.766  0.901  1.0
  Si  Si16  1  0.766  0.475  0.401  1.0
  Si  Si17  1  0.476  0.893  0.289  1.0
  O  O18  1  0.842  0.289  0.339  1.0
  O  O19  1  0.944  0.890  0.414  1.0
  O  O20  1  0.459  0.647  0.089  1.0
  O  O21  1  0.890  0.944  0.914  1.0
  O  O22  1  0.259  0.940  0.324  1.0
  O  O23  1  0.052  0.512  0.624  1.0
  O  O24  1  0.647  0.459  0.589  1.0
  O  O25  1  0.060  0.741  0.176  1.0
  O  O26  1  0.948  0.488  0.376  1.0
  O  O27  1  0.643  0.666  0.266  1.0
  O  O28  1  0.056  0.110  0.586  1.0
  O  O29  1  0.741  0.060  0.676  1.0
  O  O30  1  0.488  0.948  0.876  1.0
  O  O31  1  0.289  0.842  0.839  1.0
  O  O32  1  0.666  0.643  0.766  1.0
  O  O33  1  0.940  0.259  0.824  1.0
  O  O34  1  0.897  0.512  0.934  1.0
  O  O35  1  0.357  0.334  0.734  1.0
  O  O36  1  0.488  0.103  0.566  1.0
  O  O37  1  0.334  0.357  0.234  1.0
  O  O38  1  0.512  0.052  0.124  1.0
  O  O39  1  0.110  0.056  0.086  1.0
  O  O40  1  0.512  0.897  0.434  1.0
  O  O41  1  0.541  0.353  0.911  1.0
  O  O42  1  0.103  0.488  0.066  1.0
  O  O43  1  0.353  0.541  0.411  1.0
  O  O44  1  0.711  0.158  0.161  1.0
  O  O45  1  0.158  0.711  0.661  1.0
[/CIF]
.
The material structure described by Ti2Zn3(Si2O7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Zn(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. 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(1), one O(2), and two equivalent O(7) atoms. In the second Zn site, Zn(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-52°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Zn(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-68°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), one Zn(1), one Zn(2), and one Si(2) atom to form distorted corner-sharing OTiZn2Si tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Zn(2), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Zn3(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.197
_cell_length_b   9.197
_cell_length_c   9.805
_cell_angle_alpha   61.303
_cell_angle_beta   61.303
_cell_angle_gamma   49.573
_symmetry_Int_Tables_number   1
_cell_volume   535.827
_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  0.814  0.186  0.750  1.0
  Ti  Ti1  1  0.186  0.814  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Zn  Zn4  1  0.073  0.284  0.089  1.0
  Zn  Zn5  1  0.716  0.927  0.411  1.0
  Zn  Zn6  1  0.284  0.073  0.589  1.0
  Zn  Zn7  1  0.394  0.606  0.750  1.0
  Zn  Zn8  1  0.927  0.716  0.911  1.0
  Zn  Zn9  1  0.606  0.394  0.250  1.0
  Si  Si10  1  0.524  0.107  0.711  1.0
  Si  Si11  1  0.107  0.524  0.211  1.0
  Si  Si12  1  0.525  0.234  0.099  1.0
  Si  Si13  1  0.234  0.525  0.599  1.0
  Si  Si14  1  0.893  0.476  0.789  1.0
  Si  Si15  1  0.475  0.766  0.901  1.0
  Si  Si16  1  0.766  0.475  0.401  1.0
  Si  Si17  1  0.476  0.893  0.289  1.0
  O  O18  1  0.842  0.289  0.339  1.0
  O  O19  1  0.944  0.890  0.414  1.0
  O  O20  1  0.459  0.647  0.089  1.0
  O  O21  1  0.890  0.944  0.914  1.0
  O  O22  1  0.259  0.940  0.324  1.0
  O  O23  1  0.052  0.512  0.624  1.0
  O  O24  1  0.647  0.459  0.589  1.0
  O  O25  1  0.060  0.741  0.176  1.0
  O  O26  1  0.948  0.488  0.376  1.0
  O  O27  1  0.643  0.666  0.266  1.0
  O  O28  1  0.056  0.110  0.586  1.0
  O  O29  1  0.741  0.060  0.676  1.0
  O  O30  1  0.488  0.948  0.876  1.0
  O  O31  1  0.289  0.842  0.839  1.0
  O  O32  1  0.666  0.643  0.766  1.0
  O  O33  1  0.940  0.259  0.824  1.0
  O  O34  1  0.897  0.512  0.934  1.0
  O  O35  1  0.357  0.334  0.734  1.0
  O  O36  1  0.488  0.103  0.566  1.0
  O  O37  1  0.334  0.357  0.234  1.0
  O  O38  1  0.512  0.052  0.124  1.0
  O  O39  1  0.110  0.056  0.086  1.0
  O  O40  1  0.512  0.897  0.434  1.0
  O  O41  1  0.541  0.353  0.911  1.0
  O  O42  1  0.103  0.488  0.066  1.0
  O  O43  1  0.353  0.541  0.411  1.0
  O  O44  1  0.711  0.158  0.161  1.0
  O  O45  1  0.158  0.711  0.661  1.0
[/CIF]
.