The structure described by NaYTi2(SiO5)2 crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Y(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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 35-42°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form SiO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. In the second Si site, Si(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Y(1), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Y(1), one Ti(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Y(1), one Ti(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_NaYTi2(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.487
_cell_length_b   5.487
_cell_length_c   7.105
_cell_angle_alpha   75.755
_cell_angle_beta   75.755
_cell_angle_gamma   105.448
_symmetry_Int_Tables_number   1
_cell_volume   188.385
_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
  Na  Na0  1  0.170  0.830  0.500  1.0
  Y  Y1  1  0.830  0.170  0.000  1.0
  Ti  Ti2  1  0.509  0.513  0.744  1.0
  Ti  Ti3  1  0.487  0.491  0.256  1.0
  Si  Si4  1  0.180  0.820  0.000  1.0
  Si  Si5  1  0.820  0.180  0.500  1.0
  O  O6  1  0.576  0.424  0.000  1.0
  O  O7  1  0.434  0.566  0.500  1.0
  O  O8  1  0.176  0.593  0.884  1.0
  O  O9  1  0.407  0.824  0.116  1.0
  O  O10  1  0.806  0.372  0.647  1.0
  O  O11  1  0.628  0.194  0.353  1.0
  O  O12  1  0.877  0.762  0.156  1.0
  O  O13  1  0.238  0.123  0.844  1.0
  O  O14  1  0.121  0.259  0.336  1.0
  O  O15  1  0.741  0.879  0.664  1.0
[/CIF]
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The structure described by NaYTi2(SiO5)2 crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Y(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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 35-42°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form SiO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. In the second Si site, Si(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Y(1), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Y(1), one Ti(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Y(1), one Ti(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_NaYTi2(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.487
_cell_length_b   5.487
_cell_length_c   7.105
_cell_angle_alpha   75.755
_cell_angle_beta   75.755
_cell_angle_gamma   105.448
_symmetry_Int_Tables_number   1
_cell_volume   188.385
_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
  Na  Na0  1  0.170  0.830  0.500  1.0
  Y  Y1  1  0.830  0.170  0.000  1.0
  Ti  Ti2  1  0.509  0.513  0.744  1.0
  Ti  Ti3  1  0.487  0.491  0.256  1.0
  Si  Si4  1  0.180  0.820  0.000  1.0
  Si  Si5  1  0.820  0.180  0.500  1.0
  O  O6  1  0.576  0.424  0.000  1.0
  O  O7  1  0.434  0.566  0.500  1.0
  O  O8  1  0.176  0.593  0.884  1.0
  O  O9  1  0.407  0.824  0.116  1.0
  O  O10  1  0.806  0.372  0.647  1.0
  O  O11  1  0.628  0.194  0.353  1.0
  O  O12  1  0.877  0.762  0.156  1.0
  O  O13  1  0.238  0.123  0.844  1.0
  O  O14  1  0.121  0.259  0.336  1.0
  O  O15  1  0.741  0.879  0.664  1.0
[/CIF]
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