The material described by Ca2O3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are sixteen inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(17), one O(21), one O(22), one O(4), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a distorted hexagonal planar geometry to one O(14), one O(2), one O(22), one O(5), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a distorted hexagonal planar geometry to one O(13), one O(20), one O(23), one O(5), one O(6), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded to one O(1), one O(13), one O(14), one O(16), one O(2), and one O(21) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. In the fifth Ca site, Ca(5) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(2), one O(24), and one O(7) atom. In the sixth Ca site, Ca(6) is bonded to one O(12), one O(15), one O(23), one O(4), one O(6), and one O(7) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the seventh Ca site, Ca(7) is bonded to one O(11), one O(17), one O(18), one O(20), one O(24), and one O(5) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the eighth Ca site, Ca(8) is bonded to one O(10), one O(19), one O(22), one O(3), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the ninth Ca site, Ca(9) is bonded in a distorted hexagonal planar geometry to one O(14), one O(15), one O(16), one O(18), one O(19), and one O(3) atom. In the tenth Ca site, Ca(10) is bonded to one O(1), one O(10), one O(13), one O(19), one O(24), and one O(6) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the eleventh Ca site, Ca(11) is bonded in a distorted hexagonal planar geometry to one O(11), one O(18), one O(21), one O(23), one O(3), and one O(4) atom. In the twelfth Ca site, Ca(12) is bonded in a distorted hexagonal planar geometry to one O(12), one O(15), one O(16), one O(17), one O(20), and one O(9) atom. In the thirteenth Ca site, Ca(13) is bonded to one O(10), one O(18), one O(20), one O(21), one O(22), and one O(6) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. In the fourteenth Ca site, Ca(14) is bonded to one O(1), one O(15), one O(2), one O(23), one O(5), and one O(9) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 57-68°. In the fifteenth Ca site, Ca(15) is bonded to one O(11), one O(16), one O(17), one O(19), one O(7), and one O(8) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the sixteenth Ca site, Ca(16) is bonded to one O(12), one O(13), one O(14), one O(24), one O(3), and one O(4) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(10), one Ca(14), and one Ca(4) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the second O site, O(2) is bonded to one Ca(14), one Ca(2), one Ca(4), and one Ca(5) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the third O site, O(3) is bonded to one Ca(11), one Ca(16), one Ca(8), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(11), one Ca(16), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the fifth O site, O(5) is bonded to one Ca(14), one Ca(2), one Ca(3), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(10), one Ca(13), one Ca(3), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the seventh O site, O(7) is bonded to one Ca(15), one Ca(2), one Ca(5), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the eighth O site, O(8) is bonded to one Ca(15), one Ca(2), one Ca(3), and one Ca(8) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(12), one Ca(14), and one Ca(8) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the tenth O site, O(10) is bonded to one Ca(10), one Ca(13), one Ca(5), and one Ca(8) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the eleventh O site, O(11) is bonded to one Ca(11), one Ca(15), one Ca(5), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(12), one Ca(16), one Ca(5), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the thirteenth O site, O(13) is bonded to one Ca(10), one Ca(16), one Ca(3), and one Ca(4) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the fourteenth O site, O(14) is bonded to one Ca(16), one Ca(2), one Ca(4), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the fifteenth O site, O(15) is bonded to one Ca(12), one Ca(14), one Ca(6), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the sixteenth O site, O(16) is bonded to one Ca(12), one Ca(15), one Ca(4), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the seventeenth O site, O(17) is bonded to one Ca(1), one Ca(12), one Ca(15), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ca(11), one Ca(13), one Ca(7), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the nineteenth O site, O(19) is bonded to one Ca(10), one Ca(15), one Ca(8), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twentieth O site, O(20) is bonded to one Ca(12), one Ca(13), one Ca(3), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twenty-first O site, O(21) is bonded to one Ca(1), one Ca(11), one Ca(13), and one Ca(4) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twenty-second O site, O(22) is bonded to one Ca(1), one Ca(13), one Ca(2), and one Ca(8) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twenty-third O site, O(23) is bonded to one Ca(11), one Ca(14), one Ca(3), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twenty-fourth O site, O(24) is bonded to one Ca(10), one Ca(16), one Ca(5), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.474
_cell_length_b   9.486
_cell_length_c   9.488
_cell_angle_alpha   101.569
_cell_angle_beta   113.551
_cell_angle_gamma   113.422
_symmetry_Int_Tables_number   1
_cell_volume   648.496
_cell_formula_units_Z   8
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  0.216  0.467  0.245  1.0
  Ca  Ca1  1  0.976  0.752  0.229  1.0
  Ca  Ca2  1  0.781  0.532  0.747  1.0
  Ca  Ca3  1  0.252  0.231  0.480  1.0
  Ca  Ca4  1  0.719  0.969  0.253  1.0
  Ca  Ca5  1  0.748  0.769  0.519  1.0
  Ca  Ca6  1  0.250  0.733  0.985  1.0
  Ca  Ca7  1  0.747  0.268  0.020  1.0
  Ca  Ca8  1  0.281  0.027  0.749  1.0
  Ca  Ca9  1  0.525  0.248  0.272  1.0
  Ca  Ca10  1  0.474  0.752  0.725  1.0
  Ca  Ca11  1  0.027  0.251  0.780  1.0
  Ca  Ca12  1  0.995  0.494  0.496  1.0
  Ca  Ca13  1  0.996  0.999  0.998  1.0
  Ca  Ca14  1  0.506  0.504  0.003  1.0
  Ca  Ca15  1  0.504  0.003  0.502  1.0
  O  O16  1  0.260  0.240  0.235  1.0
  O  O17  1  0.975  0.004  0.245  1.0
  O  O18  1  0.529  0.022  0.763  1.0
  O  O19  1  0.466  0.722  0.470  1.0
  O  O20  1  0.025  0.764  0.009  1.0
  O  O21  1  0.757  0.520  0.489  1.0
  O  O22  1  0.742  0.733  0.264  1.0
  O  O23  1  0.751  0.504  0.973  1.0
  O  O24  1  0.970  0.232  0.993  1.0
  O  O25  1  0.761  0.227  0.258  1.0
  O  O26  1  0.501  0.742  0.978  1.0
  O  O27  1  0.770  0.030  0.526  1.0
  O  O28  1  0.528  0.273  0.528  1.0
  O  O29  1  0.239  0.977  0.480  1.0
  O  O30  1  0.029  0.001  0.755  1.0
  O  O31  1  0.261  0.264  0.743  1.0
  O  O32  1  0.262  0.505  0.027  1.0
  O  O33  1  0.236  0.764  0.744  1.0
  O  O34  1  0.484  0.256  0.012  1.0
  O  O35  1  0.999  0.476  0.739  1.0
  O  O36  1  0.245  0.483  0.506  1.0
  O  O37  1  0.005  0.525  0.262  1.0
  O  O38  1  0.734  0.756  0.761  1.0
  O  O39  1  0.471  0.979  0.239  1.0
[/CIF]
.
The material described by Ca2O3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are sixteen inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(17), one O(21), one O(22), one O(4), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a distorted hexagonal planar geometry to one O(14), one O(2), one O(22), one O(5), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a distorted hexagonal planar geometry to one O(13), one O(20), one O(23), one O(5), one O(6), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded to one O(1), one O(13), one O(14), one O(16), one O(2), and one O(21) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. In the fifth Ca site, Ca(5) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(2), one O(24), and one O(7) atom. In the sixth Ca site, Ca(6) is bonded to one O(12), one O(15), one O(23), one O(4), one O(6), and one O(7) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the seventh Ca site, Ca(7) is bonded to one O(11), one O(17), one O(18), one O(20), one O(24), and one O(5) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the eighth Ca site, Ca(8) is bonded to one O(10), one O(19), one O(22), one O(3), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the ninth Ca site, Ca(9) is bonded in a distorted hexagonal planar geometry to one O(14), one O(15), one O(16), one O(18), one O(19), and one O(3) atom. In the tenth Ca site, Ca(10) is bonded to one O(1), one O(10), one O(13), one O(19), one O(24), and one O(6) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the eleventh Ca site, Ca(11) is bonded in a distorted hexagonal planar geometry to one O(11), one O(18), one O(21), one O(23), one O(3), and one O(4) atom. In the twelfth Ca site, Ca(12) is bonded in a distorted hexagonal planar geometry to one O(12), one O(15), one O(16), one O(17), one O(20), and one O(9) atom. In the thirteenth Ca site, Ca(13) is bonded to one O(10), one O(18), one O(20), one O(21), one O(22), and one O(6) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. In the fourteenth Ca site, Ca(14) is bonded to one O(1), one O(15), one O(2), one O(23), one O(5), and one O(9) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 57-68°. In the fifteenth Ca site, Ca(15) is bonded to one O(11), one O(16), one O(17), one O(19), one O(7), and one O(8) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the sixteenth Ca site, Ca(16) is bonded to one O(12), one O(13), one O(14), one O(24), one O(3), and one O(4) atom to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(10), one Ca(14), and one Ca(4) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the second O site, O(2) is bonded to one Ca(14), one Ca(2), one Ca(4), and one Ca(5) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the third O site, O(3) is bonded to one Ca(11), one Ca(16), one Ca(8), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(11), one Ca(16), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the fifth O site, O(5) is bonded to one Ca(14), one Ca(2), one Ca(3), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(10), one Ca(13), one Ca(3), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the seventh O site, O(7) is bonded to one Ca(15), one Ca(2), one Ca(5), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the eighth O site, O(8) is bonded to one Ca(15), one Ca(2), one Ca(3), and one Ca(8) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(12), one Ca(14), and one Ca(8) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the tenth O site, O(10) is bonded to one Ca(10), one Ca(13), one Ca(5), and one Ca(8) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the eleventh O site, O(11) is bonded to one Ca(11), one Ca(15), one Ca(5), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(12), one Ca(16), one Ca(5), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the thirteenth O site, O(13) is bonded to one Ca(10), one Ca(16), one Ca(3), and one Ca(4) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the fourteenth O site, O(14) is bonded to one Ca(16), one Ca(2), one Ca(4), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the fifteenth O site, O(15) is bonded to one Ca(12), one Ca(14), one Ca(6), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the sixteenth O site, O(16) is bonded to one Ca(12), one Ca(15), one Ca(4), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the seventeenth O site, O(17) is bonded to one Ca(1), one Ca(12), one Ca(15), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ca(11), one Ca(13), one Ca(7), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the nineteenth O site, O(19) is bonded to one Ca(10), one Ca(15), one Ca(8), and one Ca(9) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twentieth O site, O(20) is bonded to one Ca(12), one Ca(13), one Ca(3), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twenty-first O site, O(21) is bonded to one Ca(1), one Ca(11), one Ca(13), and one Ca(4) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twenty-second O site, O(22) is bonded to one Ca(1), one Ca(13), one Ca(2), and one Ca(8) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twenty-third O site, O(23) is bonded to one Ca(11), one Ca(14), one Ca(3), and one Ca(6) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. In the twenty-fourth O site, O(24) is bonded to one Ca(10), one Ca(16), one Ca(5), and one Ca(7) atom to form a mixture of corner and edge-sharing OCa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.474
_cell_length_b   9.486
_cell_length_c   9.488
_cell_angle_alpha   101.569
_cell_angle_beta   113.551
_cell_angle_gamma   113.422
_symmetry_Int_Tables_number   1
_cell_volume   648.496
_cell_formula_units_Z   8
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  0.216  0.467  0.245  1.0
  Ca  Ca1  1  0.976  0.752  0.229  1.0
  Ca  Ca2  1  0.781  0.532  0.747  1.0
  Ca  Ca3  1  0.252  0.231  0.480  1.0
  Ca  Ca4  1  0.719  0.969  0.253  1.0
  Ca  Ca5  1  0.748  0.769  0.519  1.0
  Ca  Ca6  1  0.250  0.733  0.985  1.0
  Ca  Ca7  1  0.747  0.268  0.020  1.0
  Ca  Ca8  1  0.281  0.027  0.749  1.0
  Ca  Ca9  1  0.525  0.248  0.272  1.0
  Ca  Ca10  1  0.474  0.752  0.725  1.0
  Ca  Ca11  1  0.027  0.251  0.780  1.0
  Ca  Ca12  1  0.995  0.494  0.496  1.0
  Ca  Ca13  1  0.996  0.999  0.998  1.0
  Ca  Ca14  1  0.506  0.504  0.003  1.0
  Ca  Ca15  1  0.504  0.003  0.502  1.0
  O  O16  1  0.260  0.240  0.235  1.0
  O  O17  1  0.975  0.004  0.245  1.0
  O  O18  1  0.529  0.022  0.763  1.0
  O  O19  1  0.466  0.722  0.470  1.0
  O  O20  1  0.025  0.764  0.009  1.0
  O  O21  1  0.757  0.520  0.489  1.0
  O  O22  1  0.742  0.733  0.264  1.0
  O  O23  1  0.751  0.504  0.973  1.0
  O  O24  1  0.970  0.232  0.993  1.0
  O  O25  1  0.761  0.227  0.258  1.0
  O  O26  1  0.501  0.742  0.978  1.0
  O  O27  1  0.770  0.030  0.526  1.0
  O  O28  1  0.528  0.273  0.528  1.0
  O  O29  1  0.239  0.977  0.480  1.0
  O  O30  1  0.029  0.001  0.755  1.0
  O  O31  1  0.261  0.264  0.743  1.0
  O  O32  1  0.262  0.505  0.027  1.0
  O  O33  1  0.236  0.764  0.744  1.0
  O  O34  1  0.484  0.256  0.012  1.0
  O  O35  1  0.999  0.476  0.739  1.0
  O  O36  1  0.245  0.483  0.506  1.0
  O  O37  1  0.005  0.525  0.262  1.0
  O  O38  1  0.734  0.756  0.761  1.0
  O  O39  1  0.471  0.979  0.239  1.0
[/CIF]
.