The material described by Ca2Ti6N2O11 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent N(2), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(10), two equivalent O(11), and two equivalent O(9) atoms. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(7), and two equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded to one N(1), one O(1), one O(2), one O(7), and two equivalent O(5) atoms to form distorted TiNO5 octahedra that share corners with two equivalent Ti(2)NO5 octahedra,  an edgeedge with one Ti(3)NO5 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the third Ti site, Ti(3) is bonded to one N(1), one O(2), one O(3), one O(8), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(4), one O(5), one O(9), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(6)NO5 octahedra, corners with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(2)NO5 octahedra. The corner-sharing octahedral tilt angles range from 19-31°. In the fifth Ti site, Ti(5) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), one O(10), one O(5), and one O(6) atom. In the sixth Ti site, Ti(6) is bonded to one N(2), one O(11), one O(6), one O(9), and two equivalent O(8) atoms to form distorted TiNO5 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(6)NO5 octahedra, and edges with two equivalent Ti(3)NO5 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(5) atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent N(2)Ca2Ti2 tetrahedra,  a cornercorner with one O(1)Ca2Ti2 trigonal pyramid,  a cornercorner with one O(7)Ti4 trigonal pyramid, corners with two equivalent N(1)Ti4 trigonal pyramids, and edges with two equivalent O(5)Ti4 trigonal pyramids. In the second N site, N(2) is bonded to two equivalent Ca(1), one Ti(5), and one Ti(6) atom to form NCa2Ti2 tetrahedra that share corners with two equivalent N(2)Ca2Ti2 tetrahedra,  a cornercorner with one O(5)Ti4 trigonal pyramid, and corners with two equivalent N(1)Ti4 trigonal pyramids. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2), one Ti(1), and one Ti(2) atom to form distorted OCa2Ti2 trigonal pyramids that share  a cornercorner with one N(1)Ti4 trigonal pyramid, corners with two equivalent O(1)Ca2Ti2 trigonal pyramids, corners with two equivalent O(5)Ti4 trigonal pyramids, and  an edgeedge with one O(7)Ti4 trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(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 Ca(1), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(2), 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)Ca2Ti2 tetrahedra, corners with two equivalent O(1)Ca2Ti2 trigonal pyramids, corners with two equivalent O(5)Ti4 trigonal pyramids, edges with two equivalent N(1)Ti4 trigonal pyramids, and edges with two equivalent O(7)Ti4 trigonal pyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), 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 distorted OTi4 trigonal pyramids that share  a cornercorner with one N(1)Ti4 trigonal pyramid, corners with two equivalent O(7)Ti4 trigonal pyramids,  an edgeedge with one O(1)Ca2Ti2 trigonal pyramid, and edges with two equivalent O(5)Ti4 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(6) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Ti(4), and one Ti(6) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to two equivalent Ca(2), one Ti(4), and one Ti(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(2), one Ti(1), and one Ti(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Ti6N2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.739
_cell_length_b   7.739
_cell_length_c   9.439
_cell_angle_alpha   80.670
_cell_angle_beta   80.670
_cell_angle_gamma   28.225
_symmetry_Int_Tables_number   1
_cell_volume   263.613
_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
  Ca  Ca0  1  0.553  0.553  0.254  1.0
  Ca  Ca1  1  0.464  0.464  0.772  1.0
  Ti  Ti2  1  0.122  0.122  0.924  1.0
  Ti  Ti3  1  0.163  0.163  0.563  1.0
  Ti  Ti4  1  0.238  0.238  0.250  1.0
  Ti  Ti5  1  0.773  0.773  0.763  1.0
  Ti  Ti6  1  0.837  0.837  0.433  1.0
  Ti  Ti7  1  0.889  0.889  0.107  1.0
  N  N8  1  0.294  0.294  0.419  1.0
  N  N9  1  0.937  0.937  0.279  1.0
  O  O10  1  0.061  0.061  0.700  1.0
  O  O11  1  0.120  0.120  0.388  1.0
  O  O12  1  0.146  0.146  0.107  1.0
  O  O13  1  0.642  0.642  0.886  1.0
  O  O14  1  0.698  0.698  0.575  1.0
  O  O15  1  0.753  0.753  0.232  1.0
  O  O16  1  0.239  0.239  0.758  1.0
  O  O17  1  0.355  0.355  0.107  1.0
  O  O18  1  0.843  0.843  0.895  1.0
  O  O19  1  0.877  0.877  0.611  1.0
  O  O20  1  0.998  0.998  0.979  1.0
[/CIF]
.
The material described by Ca2Ti6N2O11 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent N(2), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(10), two equivalent O(11), and two equivalent O(9) atoms. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(7), and two equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded to one N(1), one O(1), one O(2), one O(7), and two equivalent O(5) atoms to form distorted TiNO5 octahedra that share corners with two equivalent Ti(2)NO5 octahedra,  an edgeedge with one Ti(3)NO5 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the third Ti site, Ti(3) is bonded to one N(1), one O(2), one O(3), one O(8), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(4), one O(5), one O(9), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(6)NO5 octahedra, corners with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(2)NO5 octahedra. The corner-sharing octahedral tilt angles range from 19-31°. In the fifth Ti site, Ti(5) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), one O(10), one O(5), and one O(6) atom. In the sixth Ti site, Ti(6) is bonded to one N(2), one O(11), one O(6), one O(9), and two equivalent O(8) atoms to form distorted TiNO5 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(6)NO5 octahedra, and edges with two equivalent Ti(3)NO5 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(5) atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent N(2)Ca2Ti2 tetrahedra,  a cornercorner with one O(1)Ca2Ti2 trigonal pyramid,  a cornercorner with one O(7)Ti4 trigonal pyramid, corners with two equivalent N(1)Ti4 trigonal pyramids, and edges with two equivalent O(5)Ti4 trigonal pyramids. In the second N site, N(2) is bonded to two equivalent Ca(1), one Ti(5), and one Ti(6) atom to form NCa2Ti2 tetrahedra that share corners with two equivalent N(2)Ca2Ti2 tetrahedra,  a cornercorner with one O(5)Ti4 trigonal pyramid, and corners with two equivalent N(1)Ti4 trigonal pyramids. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2), one Ti(1), and one Ti(2) atom to form distorted OCa2Ti2 trigonal pyramids that share  a cornercorner with one N(1)Ti4 trigonal pyramid, corners with two equivalent O(1)Ca2Ti2 trigonal pyramids, corners with two equivalent O(5)Ti4 trigonal pyramids, and  an edgeedge with one O(7)Ti4 trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(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 Ca(1), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(2), 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)Ca2Ti2 tetrahedra, corners with two equivalent O(1)Ca2Ti2 trigonal pyramids, corners with two equivalent O(5)Ti4 trigonal pyramids, edges with two equivalent N(1)Ti4 trigonal pyramids, and edges with two equivalent O(7)Ti4 trigonal pyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), 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 distorted OTi4 trigonal pyramids that share  a cornercorner with one N(1)Ti4 trigonal pyramid, corners with two equivalent O(7)Ti4 trigonal pyramids,  an edgeedge with one O(1)Ca2Ti2 trigonal pyramid, and edges with two equivalent O(5)Ti4 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(6) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Ti(4), and one Ti(6) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to two equivalent Ca(2), one Ti(4), and one Ti(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(2), one Ti(1), and one Ti(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Ti6N2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.739
_cell_length_b   7.739
_cell_length_c   9.439
_cell_angle_alpha   80.670
_cell_angle_beta   80.670
_cell_angle_gamma   28.225
_symmetry_Int_Tables_number   1
_cell_volume   263.613
_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
  Ca  Ca0  1  0.553  0.553  0.254  1.0
  Ca  Ca1  1  0.464  0.464  0.772  1.0
  Ti  Ti2  1  0.122  0.122  0.924  1.0
  Ti  Ti3  1  0.163  0.163  0.563  1.0
  Ti  Ti4  1  0.238  0.238  0.250  1.0
  Ti  Ti5  1  0.773  0.773  0.763  1.0
  Ti  Ti6  1  0.837  0.837  0.433  1.0
  Ti  Ti7  1  0.889  0.889  0.107  1.0
  N  N8  1  0.294  0.294  0.419  1.0
  N  N9  1  0.937  0.937  0.279  1.0
  O  O10  1  0.061  0.061  0.700  1.0
  O  O11  1  0.120  0.120  0.388  1.0
  O  O12  1  0.146  0.146  0.107  1.0
  O  O13  1  0.642  0.642  0.886  1.0
  O  O14  1  0.698  0.698  0.575  1.0
  O  O15  1  0.753  0.753  0.232  1.0
  O  O16  1  0.239  0.239  0.758  1.0
  O  O17  1  0.355  0.355  0.107  1.0
  O  O18  1  0.843  0.843  0.895  1.0
  O  O19  1  0.877  0.877  0.611  1.0
  O  O20  1  0.998  0.998  0.979  1.0
[/CIF]
.