The material described by Ca2Ti6N2O11 crystallizes in the triclinic P1 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 6-coordinate geometry to two equivalent O(1), 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 5-coordinate geometry to one O(11), one O(3), one O(7), and two equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one N(1), one O(1), one O(2), one O(7), and two equivalent O(5) atoms. 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 18°. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one O(10), one O(4), one O(5), one O(9), and two equivalent O(7) atoms. 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 a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 31°. 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  a cornercorner with one O(7)Ti4 tetrahedra, corners with two equivalent N(2)Ca2Ti2 tetrahedra, corners with two equivalent N(1)Ti4 trigonal pyramids,  an edgeedge with one O(2)Ca2Ti2 trigonal pyramid, 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, corners with two equivalent N(1)Ti4 trigonal pyramids, corners with two equivalent O(2)Ca2Ti2 trigonal pyramids, and  an edgeedge with one O(2)Ca2Ti2 trigonal pyramid. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one Ti(2) atom. In the second O site, O(2) is bonded to two equivalent Ca(1), one Ti(2), and one Ti(3) atom to form distorted OCa2Ti2 trigonal pyramids that share  a cornercorner with one O(7)Ti4 tetrahedra, corners with two equivalent N(2)Ca2Ti2 tetrahedra, corners with two equivalent O(2)Ca2Ti2 trigonal pyramids, corners with two equivalent O(5)Ti4 trigonal pyramids,  an edgeedge with one N(2)Ca2Ti2 tetrahedra, and  an edgeedge with one N(1)Ti4 trigonal pyramid. 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 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(2)Ca2Ti2 trigonal pyramids, corners with two equivalent O(5)Ti4 trigonal pyramids, edges with two equivalent O(7)Ti4 tetrahedra, and edges with two equivalent N(1)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 tetrahedra that share corners with two equivalent O(7)Ti4 tetrahedra,  a cornercorner with one N(1)Ti4 trigonal pyramid,  a cornercorner with one O(2)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 distorted rectangular see-saw-like 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 water-like geometry to 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 CIF file [CIF]
data_Ca2Ti6N2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.756
_cell_length_b   7.719
_cell_length_c   9.599
_cell_angle_alpha   100.891
_cell_angle_beta   90.143
_cell_angle_gamma   103.807
_symmetry_Int_Tables_number   1
_cell_volume   265.031
_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  0.544  0.104  0.731  1.0
  Ca  Ca1  1  0.479  0.935  0.199  1.0
  Ti  Ti2  1  0.126  0.252  0.066  1.0
  Ti  Ti3  1  0.161  0.320  0.435  1.0
  Ti  Ti4  1  0.239  0.476  0.748  1.0
  Ti  Ti5  1  0.774  0.552  0.243  1.0
  Ti  Ti6  1  0.834  0.673  0.570  1.0
  Ti  Ti7  1  0.890  0.780  0.893  1.0
  N  N8  1  0.294  0.590  0.588  1.0
  N  N9  1  0.936  0.876  0.728  1.0
  O  O10  1  0.060  0.111  0.309  1.0
  O  O11  1  0.123  0.240  0.610  1.0
  O  O12  1  0.143  0.285  0.887  1.0
  O  O13  1  0.640  0.280  0.112  1.0
  O  O14  1  0.698  0.396  0.425  1.0
  O  O15  1  0.753  0.506  0.773  1.0
  O  O16  1  0.235  0.474  0.241  1.0
  O  O17  1  0.357  0.714  0.899  1.0
  O  O18  1  0.843  0.693  0.117  1.0
  O  O19  1  0.867  0.751  0.399  1.0
  O  O20  1  0.996  1.000  0.030  1.0
[/CIF]
.
The material described by Ca2Ti6N2O11 crystallizes in the triclinic P1 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 6-coordinate geometry to two equivalent O(1), 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 5-coordinate geometry to one O(11), one O(3), one O(7), and two equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one N(1), one O(1), one O(2), one O(7), and two equivalent O(5) atoms. 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 18°. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one O(10), one O(4), one O(5), one O(9), and two equivalent O(7) atoms. 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 a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 31°. 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  a cornercorner with one O(7)Ti4 tetrahedra, corners with two equivalent N(2)Ca2Ti2 tetrahedra, corners with two equivalent N(1)Ti4 trigonal pyramids,  an edgeedge with one O(2)Ca2Ti2 trigonal pyramid, 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, corners with two equivalent N(1)Ti4 trigonal pyramids, corners with two equivalent O(2)Ca2Ti2 trigonal pyramids, and  an edgeedge with one O(2)Ca2Ti2 trigonal pyramid. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one Ti(2) atom. In the second O site, O(2) is bonded to two equivalent Ca(1), one Ti(2), and one Ti(3) atom to form distorted OCa2Ti2 trigonal pyramids that share  a cornercorner with one O(7)Ti4 tetrahedra, corners with two equivalent N(2)Ca2Ti2 tetrahedra, corners with two equivalent O(2)Ca2Ti2 trigonal pyramids, corners with two equivalent O(5)Ti4 trigonal pyramids,  an edgeedge with one N(2)Ca2Ti2 tetrahedra, and  an edgeedge with one N(1)Ti4 trigonal pyramid. 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 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(2)Ca2Ti2 trigonal pyramids, corners with two equivalent O(5)Ti4 trigonal pyramids, edges with two equivalent O(7)Ti4 tetrahedra, and edges with two equivalent N(1)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 tetrahedra that share corners with two equivalent O(7)Ti4 tetrahedra,  a cornercorner with one N(1)Ti4 trigonal pyramid,  a cornercorner with one O(2)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 distorted rectangular see-saw-like 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 water-like geometry to 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 CIF file [CIF]
data_Ca2Ti6N2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.756
_cell_length_b   7.719
_cell_length_c   9.599
_cell_angle_alpha   100.891
_cell_angle_beta   90.143
_cell_angle_gamma   103.807
_symmetry_Int_Tables_number   1
_cell_volume   265.031
_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  0.544  0.104  0.731  1.0
  Ca  Ca1  1  0.479  0.935  0.199  1.0
  Ti  Ti2  1  0.126  0.252  0.066  1.0
  Ti  Ti3  1  0.161  0.320  0.435  1.0
  Ti  Ti4  1  0.239  0.476  0.748  1.0
  Ti  Ti5  1  0.774  0.552  0.243  1.0
  Ti  Ti6  1  0.834  0.673  0.570  1.0
  Ti  Ti7  1  0.890  0.780  0.893  1.0
  N  N8  1  0.294  0.590  0.588  1.0
  N  N9  1  0.936  0.876  0.728  1.0
  O  O10  1  0.060  0.111  0.309  1.0
  O  O11  1  0.123  0.240  0.610  1.0
  O  O12  1  0.143  0.285  0.887  1.0
  O  O13  1  0.640  0.280  0.112  1.0
  O  O14  1  0.698  0.396  0.425  1.0
  O  O15  1  0.753  0.506  0.773  1.0
  O  O16  1  0.235  0.474  0.241  1.0
  O  O17  1  0.357  0.714  0.899  1.0
  O  O18  1  0.843  0.693  0.117  1.0
  O  O19  1  0.867  0.751  0.399  1.0
  O  O20  1  0.996  1.000  0.030  1.0
[/CIF]
.