The material described by Sr2Ti6N2O11 crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to two equivalent N(2), two equivalent O(2), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(10) atoms. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(3), one O(7), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(6)NO5 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)NO5 octahedra. The corner-sharing octahedral tilt angles range from 11-22°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(7), one O(8), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(4)NO5 octahedra. The corner-sharing octahedral tilt angles are 30°. In the third Ti site, Ti(3) is bonded to one O(2), one O(3), one O(8), one O(9), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(6)NO5 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the fourth Ti site, Ti(4) is bonded to one N(1), one O(10), one O(4), one O(5), and two equivalent O(7) atoms to form distorted TiNO5 octahedra that share  a cornercorner with one Ti(6)NO5 octahedra, corners with two equivalent Ti(4)NO5 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-34°. In the fifth Ti site, Ti(5) is bonded in a 6-coordinate geometry to one N(1), one N(2), one O(5), one O(6), and two equivalent O(8) atoms. In the sixth Ti site, Ti(6) is bonded to one N(2), one O(10), one O(11), one O(6), and two equivalent O(9) atoms to form TiNO5 octahedra that share  a cornercorner with one Ti(4)NO5 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(6)NO5 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-29°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(2), one Ti(4), and one Ti(5) atom. In the second N site, N(2) is bonded to two equivalent Sr(1), one Ti(5), and one Ti(6) atom to form distorted NSr2Ti2 tetrahedra that share corners with two equivalent N(2)Sr2Ti2 tetrahedra,  a cornercorner with one O(5)Ti4 trigonal pyramid, and corners with two equivalent O(8)Ti4 trigonal pyramids. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(4) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to one Ti(4), one Ti(5), and two equivalent Ti(2) atoms to form distorted OTi4 trigonal pyramids that share  a cornercorner with one N(2)Sr2Ti2 tetrahedra, corners with two equivalent O(5)Ti4 trigonal pyramids, edges with two equivalent O(7)Ti4 trigonal pyramids, and edges with two equivalent O(8)Ti4 trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ti(5), one Ti(6), and two equivalent Ti(3) atoms. In the seventh O site, O(7) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(4) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O site, O(8) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(5) atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent N(2)Sr2Ti2 tetrahedra,  a cornercorner with one O(7)Ti4 trigonal pyramid, corners with two equivalent O(8)Ti4 trigonal pyramids, and edges with two equivalent O(5)Ti4 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(6) atoms. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(2), one Ti(4), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Ti(1) and one Ti(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Ti6N2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.923
_cell_length_b   7.923
_cell_length_c   9.300
_cell_angle_alpha   81.095
_cell_angle_beta   81.095
_cell_angle_gamma   27.896
_symmetry_Int_Tables_number   1
_cell_volume   269.666
_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
  Sr  Sr0  1  0.551  0.551  0.242  1.0
  Sr  Sr1  1  0.452  0.452  0.767  1.0
  Ti  Ti2  1  0.118  0.118  0.904  1.0
  Ti  Ti3  1  0.168  0.168  0.561  1.0
  Ti  Ti4  1  0.236  0.236  0.228  1.0
  Ti  Ti5  1  0.774  0.774  0.764  1.0
  Ti  Ti6  1  0.835  0.835  0.442  1.0
  Ti  Ti7  1  0.887  0.887  0.112  1.0
  N  N8  1  0.875  0.875  0.618  1.0
  N  N9  1  0.933  0.933  0.286  1.0
  O  O10  1  0.070  0.070  0.704  1.0
  O  O11  1  0.127  0.127  0.384  1.0
  O  O12  1  0.158  0.158  0.096  1.0
  O  O13  1  0.635  0.635  0.890  1.0
  O  O14  1  0.700  0.700  0.570  1.0
  O  O15  1  0.756  0.756  0.238  1.0
  O  O16  1  0.237  0.237  0.758  1.0
  O  O17  1  0.294  0.294  0.424  1.0
  O  O18  1  0.355  0.355  0.114  1.0
  O  O19  1  0.838  0.838  0.908  1.0
  O  O20  1  0.000  0.000  0.990  1.0
[/CIF]
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The material described by Sr2Ti6N2O11 crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to two equivalent N(2), two equivalent O(2), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(10) atoms. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(3), one O(7), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(6)NO5 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)NO5 octahedra. The corner-sharing octahedral tilt angles range from 11-22°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(7), one O(8), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(4)NO5 octahedra. The corner-sharing octahedral tilt angles are 30°. In the third Ti site, Ti(3) is bonded to one O(2), one O(3), one O(8), one O(9), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(6)NO5 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the fourth Ti site, Ti(4) is bonded to one N(1), one O(10), one O(4), one O(5), and two equivalent O(7) atoms to form distorted TiNO5 octahedra that share  a cornercorner with one Ti(6)NO5 octahedra, corners with two equivalent Ti(4)NO5 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-34°. In the fifth Ti site, Ti(5) is bonded in a 6-coordinate geometry to one N(1), one N(2), one O(5), one O(6), and two equivalent O(8) atoms. In the sixth Ti site, Ti(6) is bonded to one N(2), one O(10), one O(11), one O(6), and two equivalent O(9) atoms to form TiNO5 octahedra that share  a cornercorner with one Ti(4)NO5 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(6)NO5 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-29°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(2), one Ti(4), and one Ti(5) atom. In the second N site, N(2) is bonded to two equivalent Sr(1), one Ti(5), and one Ti(6) atom to form distorted NSr2Ti2 tetrahedra that share corners with two equivalent N(2)Sr2Ti2 tetrahedra,  a cornercorner with one O(5)Ti4 trigonal pyramid, and corners with two equivalent O(8)Ti4 trigonal pyramids. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(4) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to one Ti(4), one Ti(5), and two equivalent Ti(2) atoms to form distorted OTi4 trigonal pyramids that share  a cornercorner with one N(2)Sr2Ti2 tetrahedra, corners with two equivalent O(5)Ti4 trigonal pyramids, edges with two equivalent O(7)Ti4 trigonal pyramids, and edges with two equivalent O(8)Ti4 trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ti(5), one Ti(6), and two equivalent Ti(3) atoms. In the seventh O site, O(7) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(4) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O site, O(8) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(5) atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent N(2)Sr2Ti2 tetrahedra,  a cornercorner with one O(7)Ti4 trigonal pyramid, corners with two equivalent O(8)Ti4 trigonal pyramids, and edges with two equivalent O(5)Ti4 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(6) atoms. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(2), one Ti(4), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Ti(1) and one Ti(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Ti6N2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.923
_cell_length_b   7.923
_cell_length_c   9.300
_cell_angle_alpha   81.095
_cell_angle_beta   81.095
_cell_angle_gamma   27.896
_symmetry_Int_Tables_number   1
_cell_volume   269.666
_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
  Sr  Sr0  1  0.551  0.551  0.242  1.0
  Sr  Sr1  1  0.452  0.452  0.767  1.0
  Ti  Ti2  1  0.118  0.118  0.904  1.0
  Ti  Ti3  1  0.168  0.168  0.561  1.0
  Ti  Ti4  1  0.236  0.236  0.228  1.0
  Ti  Ti5  1  0.774  0.774  0.764  1.0
  Ti  Ti6  1  0.835  0.835  0.442  1.0
  Ti  Ti7  1  0.887  0.887  0.112  1.0
  N  N8  1  0.875  0.875  0.618  1.0
  N  N9  1  0.933  0.933  0.286  1.0
  O  O10  1  0.070  0.070  0.704  1.0
  O  O11  1  0.127  0.127  0.384  1.0
  O  O12  1  0.158  0.158  0.096  1.0
  O  O13  1  0.635  0.635  0.890  1.0
  O  O14  1  0.700  0.700  0.570  1.0
  O  O15  1  0.756  0.756  0.238  1.0
  O  O16  1  0.237  0.237  0.758  1.0
  O  O17  1  0.294  0.294  0.424  1.0
  O  O18  1  0.355  0.355  0.114  1.0
  O  O19  1  0.838  0.838  0.908  1.0
  O  O20  1  0.000  0.000  0.990  1.0
[/CIF]
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