The material described by CaHf8(N2O)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one N(1), one N(3), one N(4), one N(7), one O(2), and one O(4) atom to form CaN4O2 octahedra that share corners with three equivalent Hf(2)N4O2 octahedra, corners with three equivalent Hf(6)N4O2 octahedra,  a faceface with one Hf(1)N4O2 octahedra, and  a faceface with one Hf(8)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. There are eight inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one N(1), one N(2), one N(4), one N(6), one O(1), and one O(2) atom to form distorted HfN4O2 octahedra that share edges with three equivalent Hf(6)N4O2 octahedra and  a faceface with one Ca(1)N4O2 octahedra. In the second Hf site, Hf(2) is bonded to one N(3), one N(5), one N(7), one N(8), one O(3), and one O(4) atom to form distorted HfN4O2 octahedra that share corners with three equivalent Ca(1)N4O2 octahedra and edges with three equivalent Hf(8)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to one N(2), one N(5), one N(6), one N(8), one O(1), and one O(3) atom. In the fourth Hf site, Hf(4) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(7), one O(2), and one O(4) atom. In the fifth Hf site, Hf(5) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(7), one O(2), and one O(4) atom. In the sixth Hf site, Hf(6) is bonded to one N(1), one N(2), one N(4), one N(6), one O(1), and one O(2) atom to form HfN4O2 octahedra that share corners with three equivalent Ca(1)N4O2 octahedra and edges with three equivalent Hf(1)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 39-48°. In the seventh Hf site, Hf(7) is bonded in a 6-coordinate geometry to one N(2), one N(5), one N(6), one N(8), one O(1), and one O(3) atom. In the eighth Hf site, Hf(8) is bonded to one N(3), one N(5), one N(7), one N(8), one O(3), and one O(4) atom to form distorted HfN4O2 octahedra that share edges with three equivalent Hf(2)N4O2 octahedra and  a faceface with one Ca(1)N4O2 octahedra. There are eight inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Hf(1), one Hf(4), one Hf(5), and one Hf(6) atom to form distorted NCaHf4 trigonal bipyramids that share  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid, corners with two equivalent N(6)Hf4 trigonal pyramids,  an edgeedge with one N(3)CaHf4 trigonal bipyramid,  an edgeedge with one N(7)CaHf4 trigonal bipyramid,  an edgeedge with one O(4)CaHf4 trigonal bipyramid, edges with two equivalent N(4)CaHf4 trigonal bipyramids, and edges with two equivalent O(2)CaHf4 trigonal bipyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Hf(1), one Hf(3), one Hf(6), and one Hf(7) atom. In the third N site, N(3) is bonded to one Ca(1), one Hf(2), one Hf(4), one Hf(5), and one Hf(8) atom to form distorted NCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid, corners with two equivalent O(3)Hf4 trigonal pyramids,  an edgeedge with one N(1)CaHf4 trigonal bipyramid,  an edgeedge with one N(4)CaHf4 trigonal bipyramid,  an edgeedge with one O(2)CaHf4 trigonal bipyramid, edges with two equivalent N(7)CaHf4 trigonal bipyramids, and edges with two equivalent O(4)CaHf4 trigonal bipyramids. In the fourth N site, N(4) is bonded to one Ca(1), one Hf(1), one Hf(4), one Hf(5), and one Hf(6) atom to form distorted NCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid, corners with two equivalent N(6)Hf4 trigonal pyramids,  an edgeedge with one N(3)CaHf4 trigonal bipyramid,  an edgeedge with one N(7)CaHf4 trigonal bipyramid,  an edgeedge with one O(4)CaHf4 trigonal bipyramid, edges with two equivalent N(1)CaHf4 trigonal bipyramids, and edges with two equivalent O(2)CaHf4 trigonal bipyramids. In the fifth N site, N(5) is bonded in a distorted see-saw-like geometry to one Hf(2), one Hf(3), one Hf(7), and one Hf(8) atom. In the sixth N site, N(6) is bonded to one Hf(1), one Hf(3), one Hf(6), and one Hf(7) atom to form distorted NHf4 trigonal pyramids that share corners with two equivalent N(1)CaHf4 trigonal bipyramids, corners with two equivalent N(4)CaHf4 trigonal bipyramids,  an edgeedge with one O(2)CaHf4 trigonal bipyramid, and  an edgeedge with one O(3)Hf4 trigonal pyramid. In the seventh N site, N(7) is bonded to one Ca(1), one Hf(2), one Hf(4), one Hf(5), and one Hf(8) atom to form distorted NCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid,  an edgeedge with one N(1)CaHf4 trigonal bipyramid,  an edgeedge with one N(4)CaHf4 trigonal bipyramid,  an edgeedge with one O(2)CaHf4 trigonal bipyramid, edges with two equivalent N(3)CaHf4 trigonal bipyramids, edges with two equivalent O(4)CaHf4 trigonal bipyramids, and  an edgeedge with one O(3)Hf4 trigonal pyramid. In the eighth N site, N(8) is bonded in a distorted rectangular see-saw-like geometry to one Hf(2), one Hf(3), one Hf(7), and one Hf(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(3), one Hf(6), and one Hf(7) atom. In the second O site, O(2) is bonded to one Ca(1), one Hf(1), one Hf(4), one Hf(5), and one Hf(6) atom to form distorted OCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid,  an edgeedge with one N(3)CaHf4 trigonal bipyramid,  an edgeedge with one N(7)CaHf4 trigonal bipyramid,  an edgeedge with one O(4)CaHf4 trigonal bipyramid, edges with two equivalent N(1)CaHf4 trigonal bipyramids, edges with two equivalent N(4)CaHf4 trigonal bipyramids, and  an edgeedge with one N(6)Hf4 trigonal pyramid. In the third O site, O(3) is bonded to one Hf(2), one Hf(3), one Hf(7), and one Hf(8) atom to form distorted OHf4 trigonal pyramids that share corners with two equivalent N(3)CaHf4 trigonal bipyramids, corners with two equivalent O(4)CaHf4 trigonal bipyramids,  an edgeedge with one N(7)CaHf4 trigonal bipyramid, and  an edgeedge with one N(6)Hf4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Ca(1), one Hf(2), one Hf(4), one Hf(5), and one Hf(8) atom to form distorted OCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid, corners with two equivalent O(3)Hf4 trigonal pyramids,  an edgeedge with one N(1)CaHf4 trigonal bipyramid,  an edgeedge with one N(4)CaHf4 trigonal bipyramid,  an edgeedge with one O(2)CaHf4 trigonal bipyramid, edges with two equivalent N(3)CaHf4 trigonal bipyramids, and edges with two equivalent N(7)CaHf4 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaHf8(N2O)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.542
_cell_length_c   10.691
_cell_angle_alpha   90.837
_cell_angle_beta   76.442
_cell_angle_gamma   58.947
_symmetry_Int_Tables_number   1
_cell_volume   270.885
_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  0.017  0.501  0.500  1.0
  Hf  Hf1  1  0.163  0.405  0.239  1.0
  Hf  Hf2  1  0.124  0.918  0.778  1.0
  Hf  Hf3  1  0.359  0.350  0.958  1.0
  Hf  Hf4  1  0.646  0.201  0.540  1.0
  Hf  Hf5  1  0.368  0.826  0.461  1.0
  Hf  Hf6  1  0.819  0.085  0.226  1.0
  Hf  Hf7  1  0.632  0.680  0.043  1.0
  Hf  Hf8  1  0.821  0.588  0.760  1.0
  N  N9  1  0.461  0.111  0.371  1.0
  N  N10  1  0.554  0.364  0.119  1.0
  N  N11  1  0.260  0.567  0.635  1.0
  N  N12  1  0.758  0.417  0.380  1.0
  N  N13  1  0.439  0.643  0.881  1.0
  N  N14  1  0.948  0.680  0.118  1.0
  N  N15  1  0.964  0.179  0.625  1.0
  N  N16  1  0.747  0.939  0.881  1.0
  O  O17  1  0.235  0.051  0.130  1.0
  O  O18  1  0.084  0.799  0.370  1.0
  O  O19  1  0.047  0.316  0.883  1.0
  O  O20  1  0.576  0.875  0.619  1.0
[/CIF]
.
The material described by CaHf8(N2O)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one N(1), one N(3), one N(4), one N(7), one O(2), and one O(4) atom to form CaN4O2 octahedra that share corners with three equivalent Hf(2)N4O2 octahedra, corners with three equivalent Hf(6)N4O2 octahedra,  a faceface with one Hf(1)N4O2 octahedra, and  a faceface with one Hf(8)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. There are eight inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one N(1), one N(2), one N(4), one N(6), one O(1), and one O(2) atom to form distorted HfN4O2 octahedra that share edges with three equivalent Hf(6)N4O2 octahedra and  a faceface with one Ca(1)N4O2 octahedra. In the second Hf site, Hf(2) is bonded to one N(3), one N(5), one N(7), one N(8), one O(3), and one O(4) atom to form distorted HfN4O2 octahedra that share corners with three equivalent Ca(1)N4O2 octahedra and edges with three equivalent Hf(8)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to one N(2), one N(5), one N(6), one N(8), one O(1), and one O(3) atom. In the fourth Hf site, Hf(4) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(7), one O(2), and one O(4) atom. In the fifth Hf site, Hf(5) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(7), one O(2), and one O(4) atom. In the sixth Hf site, Hf(6) is bonded to one N(1), one N(2), one N(4), one N(6), one O(1), and one O(2) atom to form HfN4O2 octahedra that share corners with three equivalent Ca(1)N4O2 octahedra and edges with three equivalent Hf(1)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 39-48°. In the seventh Hf site, Hf(7) is bonded in a 6-coordinate geometry to one N(2), one N(5), one N(6), one N(8), one O(1), and one O(3) atom. In the eighth Hf site, Hf(8) is bonded to one N(3), one N(5), one N(7), one N(8), one O(3), and one O(4) atom to form distorted HfN4O2 octahedra that share edges with three equivalent Hf(2)N4O2 octahedra and  a faceface with one Ca(1)N4O2 octahedra. There are eight inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Hf(1), one Hf(4), one Hf(5), and one Hf(6) atom to form distorted NCaHf4 trigonal bipyramids that share  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid, corners with two equivalent N(6)Hf4 trigonal pyramids,  an edgeedge with one N(3)CaHf4 trigonal bipyramid,  an edgeedge with one N(7)CaHf4 trigonal bipyramid,  an edgeedge with one O(4)CaHf4 trigonal bipyramid, edges with two equivalent N(4)CaHf4 trigonal bipyramids, and edges with two equivalent O(2)CaHf4 trigonal bipyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Hf(1), one Hf(3), one Hf(6), and one Hf(7) atom. In the third N site, N(3) is bonded to one Ca(1), one Hf(2), one Hf(4), one Hf(5), and one Hf(8) atom to form distorted NCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid, corners with two equivalent O(3)Hf4 trigonal pyramids,  an edgeedge with one N(1)CaHf4 trigonal bipyramid,  an edgeedge with one N(4)CaHf4 trigonal bipyramid,  an edgeedge with one O(2)CaHf4 trigonal bipyramid, edges with two equivalent N(7)CaHf4 trigonal bipyramids, and edges with two equivalent O(4)CaHf4 trigonal bipyramids. In the fourth N site, N(4) is bonded to one Ca(1), one Hf(1), one Hf(4), one Hf(5), and one Hf(6) atom to form distorted NCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid, corners with two equivalent N(6)Hf4 trigonal pyramids,  an edgeedge with one N(3)CaHf4 trigonal bipyramid,  an edgeedge with one N(7)CaHf4 trigonal bipyramid,  an edgeedge with one O(4)CaHf4 trigonal bipyramid, edges with two equivalent N(1)CaHf4 trigonal bipyramids, and edges with two equivalent O(2)CaHf4 trigonal bipyramids. In the fifth N site, N(5) is bonded in a distorted see-saw-like geometry to one Hf(2), one Hf(3), one Hf(7), and one Hf(8) atom. In the sixth N site, N(6) is bonded to one Hf(1), one Hf(3), one Hf(6), and one Hf(7) atom to form distorted NHf4 trigonal pyramids that share corners with two equivalent N(1)CaHf4 trigonal bipyramids, corners with two equivalent N(4)CaHf4 trigonal bipyramids,  an edgeedge with one O(2)CaHf4 trigonal bipyramid, and  an edgeedge with one O(3)Hf4 trigonal pyramid. In the seventh N site, N(7) is bonded to one Ca(1), one Hf(2), one Hf(4), one Hf(5), and one Hf(8) atom to form distorted NCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid,  an edgeedge with one N(1)CaHf4 trigonal bipyramid,  an edgeedge with one N(4)CaHf4 trigonal bipyramid,  an edgeedge with one O(2)CaHf4 trigonal bipyramid, edges with two equivalent N(3)CaHf4 trigonal bipyramids, edges with two equivalent O(4)CaHf4 trigonal bipyramids, and  an edgeedge with one O(3)Hf4 trigonal pyramid. In the eighth N site, N(8) is bonded in a distorted rectangular see-saw-like geometry to one Hf(2), one Hf(3), one Hf(7), and one Hf(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(3), one Hf(6), and one Hf(7) atom. In the second O site, O(2) is bonded to one Ca(1), one Hf(1), one Hf(4), one Hf(5), and one Hf(6) atom to form distorted OCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(4)CaHf4 trigonal bipyramid,  an edgeedge with one N(3)CaHf4 trigonal bipyramid,  an edgeedge with one N(7)CaHf4 trigonal bipyramid,  an edgeedge with one O(4)CaHf4 trigonal bipyramid, edges with two equivalent N(1)CaHf4 trigonal bipyramids, edges with two equivalent N(4)CaHf4 trigonal bipyramids, and  an edgeedge with one N(6)Hf4 trigonal pyramid. In the third O site, O(3) is bonded to one Hf(2), one Hf(3), one Hf(7), and one Hf(8) atom to form distorted OHf4 trigonal pyramids that share corners with two equivalent N(3)CaHf4 trigonal bipyramids, corners with two equivalent O(4)CaHf4 trigonal bipyramids,  an edgeedge with one N(7)CaHf4 trigonal bipyramid, and  an edgeedge with one N(6)Hf4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Ca(1), one Hf(2), one Hf(4), one Hf(5), and one Hf(8) atom to form distorted OCaHf4 trigonal bipyramids that share  a cornercorner with one N(1)CaHf4 trigonal bipyramid,  a cornercorner with one N(3)CaHf4 trigonal bipyramid,  a cornercorner with one N(4)CaHf4 trigonal bipyramid,  a cornercorner with one N(7)CaHf4 trigonal bipyramid,  a cornercorner with one O(2)CaHf4 trigonal bipyramid, corners with two equivalent O(3)Hf4 trigonal pyramids,  an edgeedge with one N(1)CaHf4 trigonal bipyramid,  an edgeedge with one N(4)CaHf4 trigonal bipyramid,  an edgeedge with one O(2)CaHf4 trigonal bipyramid, edges with two equivalent N(3)CaHf4 trigonal bipyramids, and edges with two equivalent N(7)CaHf4 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaHf8(N2O)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.542
_cell_length_c   10.691
_cell_angle_alpha   90.837
_cell_angle_beta   76.442
_cell_angle_gamma   58.947
_symmetry_Int_Tables_number   1
_cell_volume   270.885
_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  0.017  0.501  0.500  1.0
  Hf  Hf1  1  0.163  0.405  0.239  1.0
  Hf  Hf2  1  0.124  0.918  0.778  1.0
  Hf  Hf3  1  0.359  0.350  0.958  1.0
  Hf  Hf4  1  0.646  0.201  0.540  1.0
  Hf  Hf5  1  0.368  0.826  0.461  1.0
  Hf  Hf6  1  0.819  0.085  0.226  1.0
  Hf  Hf7  1  0.632  0.680  0.043  1.0
  Hf  Hf8  1  0.821  0.588  0.760  1.0
  N  N9  1  0.461  0.111  0.371  1.0
  N  N10  1  0.554  0.364  0.119  1.0
  N  N11  1  0.260  0.567  0.635  1.0
  N  N12  1  0.758  0.417  0.380  1.0
  N  N13  1  0.439  0.643  0.881  1.0
  N  N14  1  0.948  0.680  0.118  1.0
  N  N15  1  0.964  0.179  0.625  1.0
  N  N16  1  0.747  0.939  0.881  1.0
  O  O17  1  0.235  0.051  0.130  1.0
  O  O18  1  0.084  0.799  0.370  1.0
  O  O19  1  0.047  0.316  0.883  1.0
  O  O20  1  0.576  0.875  0.619  1.0
[/CIF]
.