The compound described by Cs2CaP2O7 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(4), and four equivalent O(2) atoms. Ca(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-26°. In the second P site, P(2) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-23°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Ca(1), and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Ca(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Ca(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Cs(1), one P(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2CaP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.008
_cell_length_b   6.008
_cell_length_c   7.496
_cell_angle_alpha   66.339
_cell_angle_beta   66.339
_cell_angle_gamma   60.046
_symmetry_Int_Tables_number   1
_cell_volume   207.766
_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
  Cs  Cs0  1  0.780  0.780  0.665  1.0
  Cs  Cs1  1  0.221  0.221  0.336  1.0
  Ca  Ca2  1  0.002  0.002  0.000  1.0
  P  P3  1  0.424  0.424  0.744  1.0
  P  P4  1  0.585  0.585  0.256  1.0
  O  O5  1  0.257  0.683  0.811  1.0
  O  O6  1  0.683  0.257  0.811  1.0
  O  O7  1  0.741  0.312  0.209  1.0
  O  O8  1  0.312  0.741  0.209  1.0
  O  O9  1  0.265  0.265  0.785  1.0
  O  O10  1  0.750  0.750  0.178  1.0
  O  O11  1  0.525  0.525  0.500  1.0
[/CIF]
.
The compound described by Cs2CaP2O7 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(4), and four equivalent O(2) atoms. Ca(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-26°. In the second P site, P(2) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-23°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Ca(1), and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Ca(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Ca(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Cs(1), one P(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2CaP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.008
_cell_length_b   6.008
_cell_length_c   7.496
_cell_angle_alpha   66.339
_cell_angle_beta   66.339
_cell_angle_gamma   60.046
_symmetry_Int_Tables_number   1
_cell_volume   207.766
_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
  Cs  Cs0  1  0.780  0.780  0.665  1.0
  Cs  Cs1  1  0.221  0.221  0.336  1.0
  Ca  Ca2  1  0.002  0.002  0.000  1.0
  P  P3  1  0.424  0.424  0.744  1.0
  P  P4  1  0.585  0.585  0.256  1.0
  O  O5  1  0.257  0.683  0.811  1.0
  O  O6  1  0.683  0.257  0.811  1.0
  O  O7  1  0.741  0.312  0.209  1.0
  O  O8  1  0.312  0.741  0.209  1.0
  O  O9  1  0.265  0.265  0.785  1.0
  O  O10  1  0.750  0.750  0.178  1.0
  O  O11  1  0.525  0.525  0.500  1.0
[/CIF]
.