The material structure described by K2CaZrH16(CO3)8 crystallizes in the tetragonal I-4 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(1) and four equivalent O(5) atoms. In the second K site, K(2) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(4) and four equivalent O(6) atoms. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. Zr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(3) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(6) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1) and one C(1) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one K(2), one Ca(1), and one C(2) atom. In the third O site, O(5) is bonded in a water-like geometry to one K(1), one H(1), and one H(2) atom. In the fourth O site, O(6) is bonded in a water-like geometry to one K(2), one H(3), and one H(4) atom. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to one K(1), one Zr(1), and one C(1) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2CaZrH16(CO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.089
_cell_length_b   9.297
_cell_length_c   9.297
_cell_angle_alpha   76.175
_cell_angle_beta   60.736
_cell_angle_gamma   60.736
_symmetry_Int_Tables_number   1
_cell_volume   597.912
_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
  K  K0  1  0.500  0.000  0.000  1.0
  K  K1  1  0.250  0.500  0.500  1.0
  Ca  Ca2  1  0.750  0.500  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.750  0.842  0.638  1.0
  H  H5  1  0.231  0.158  0.362  1.0
  H  H6  1  0.612  0.638  0.158  1.0
  H  H7  1  0.407  0.362  0.842  1.0
  H  H8  1  0.871  0.931  0.608  1.0
  H  H9  1  0.410  0.069  0.392  1.0
  H  H10  1  0.521  0.608  0.069  1.0
  H  H11  1  0.197  0.392  0.931  1.0
  H  H12  1  0.230  0.896  0.422  1.0
  H  H13  1  0.548  0.104  0.578  1.0
  H  H14  1  0.348  0.422  0.104  1.0
  H  H15  1  0.874  0.578  0.896  1.0
  H  H16  1  0.135  0.863  0.340  1.0
  H  H17  1  0.337  0.137  0.660  1.0
  H  H18  1  0.525  0.340  0.137  1.0
  H  H19  1  0.003  0.660  0.863  1.0
  C  C20  1  0.418  0.781  0.775  1.0
  C  C21  1  0.974  0.219  0.225  1.0
  C  C22  1  0.807  0.775  0.219  1.0
  C  C23  1  0.801  0.225  0.781  1.0
  C  C24  1  0.306  0.725  0.738  1.0
  C  C25  1  0.770  0.275  0.262  1.0
  C  C26  1  0.955  0.738  0.275  1.0
  C  C27  1  0.969  0.262  0.725  1.0
  O  O28  1  0.316  0.895  0.884  1.0
  O  O29  1  0.095  0.105  0.116  1.0
  O  O30  1  0.800  0.884  0.105  1.0
  O  O31  1  0.789  0.116  0.895  1.0
  O  O32  1  0.126  0.804  0.821  1.0
  O  O33  1  0.751  0.196  0.179  1.0
  O  O34  1  0.053  0.821  0.196  1.0
  O  O35  1  0.070  0.179  0.804  1.0
  O  O36  1  0.593  0.715  0.700  1.0
  O  O37  1  0.008  0.285  0.300  1.0
  O  O38  1  0.707  0.700  0.285  1.0
  O  O39  1  0.692  0.300  0.715  1.0
  O  O40  1  0.393  0.612  0.638  1.0
  O  O41  1  0.643  0.388  0.362  1.0
  O  O42  1  0.969  0.638  0.388  1.0
  O  O43  1  0.995  0.362  0.612  1.0
  O  O44  1  0.741  0.947  0.655  1.0
  O  O45  1  0.343  0.053  0.345  1.0
  O  O46  1  0.604  0.655  0.053  1.0
  O  O47  1  0.312  0.345  0.947  1.0
  O  O48  1  0.145  0.849  0.443  1.0
  O  O49  1  0.437  0.151  0.557  1.0
  O  O50  1  0.412  0.443  0.151  1.0
  O  O51  1  0.006  0.557  0.849  1.0
[/CIF]
.
The material structure described by K2CaZrH16(CO3)8 crystallizes in the tetragonal I-4 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(1) and four equivalent O(5) atoms. In the second K site, K(2) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(4) and four equivalent O(6) atoms. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. Zr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(3) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(6) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1) and one C(1) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one K(2), one Ca(1), and one C(2) atom. In the third O site, O(5) is bonded in a water-like geometry to one K(1), one H(1), and one H(2) atom. In the fourth O site, O(6) is bonded in a water-like geometry to one K(2), one H(3), and one H(4) atom. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to one K(1), one Zr(1), and one C(1) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2CaZrH16(CO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.089
_cell_length_b   9.297
_cell_length_c   9.297
_cell_angle_alpha   76.175
_cell_angle_beta   60.736
_cell_angle_gamma   60.736
_symmetry_Int_Tables_number   1
_cell_volume   597.912
_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
  K  K0  1  0.500  0.000  0.000  1.0
  K  K1  1  0.250  0.500  0.500  1.0
  Ca  Ca2  1  0.750  0.500  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.750  0.842  0.638  1.0
  H  H5  1  0.231  0.158  0.362  1.0
  H  H6  1  0.612  0.638  0.158  1.0
  H  H7  1  0.407  0.362  0.842  1.0
  H  H8  1  0.871  0.931  0.608  1.0
  H  H9  1  0.410  0.069  0.392  1.0
  H  H10  1  0.521  0.608  0.069  1.0
  H  H11  1  0.197  0.392  0.931  1.0
  H  H12  1  0.230  0.896  0.422  1.0
  H  H13  1  0.548  0.104  0.578  1.0
  H  H14  1  0.348  0.422  0.104  1.0
  H  H15  1  0.874  0.578  0.896  1.0
  H  H16  1  0.135  0.863  0.340  1.0
  H  H17  1  0.337  0.137  0.660  1.0
  H  H18  1  0.525  0.340  0.137  1.0
  H  H19  1  0.003  0.660  0.863  1.0
  C  C20  1  0.418  0.781  0.775  1.0
  C  C21  1  0.974  0.219  0.225  1.0
  C  C22  1  0.807  0.775  0.219  1.0
  C  C23  1  0.801  0.225  0.781  1.0
  C  C24  1  0.306  0.725  0.738  1.0
  C  C25  1  0.770  0.275  0.262  1.0
  C  C26  1  0.955  0.738  0.275  1.0
  C  C27  1  0.969  0.262  0.725  1.0
  O  O28  1  0.316  0.895  0.884  1.0
  O  O29  1  0.095  0.105  0.116  1.0
  O  O30  1  0.800  0.884  0.105  1.0
  O  O31  1  0.789  0.116  0.895  1.0
  O  O32  1  0.126  0.804  0.821  1.0
  O  O33  1  0.751  0.196  0.179  1.0
  O  O34  1  0.053  0.821  0.196  1.0
  O  O35  1  0.070  0.179  0.804  1.0
  O  O36  1  0.593  0.715  0.700  1.0
  O  O37  1  0.008  0.285  0.300  1.0
  O  O38  1  0.707  0.700  0.285  1.0
  O  O39  1  0.692  0.300  0.715  1.0
  O  O40  1  0.393  0.612  0.638  1.0
  O  O41  1  0.643  0.388  0.362  1.0
  O  O42  1  0.969  0.638  0.388  1.0
  O  O43  1  0.995  0.362  0.612  1.0
  O  O44  1  0.741  0.947  0.655  1.0
  O  O45  1  0.343  0.053  0.345  1.0
  O  O46  1  0.604  0.655  0.053  1.0
  O  O47  1  0.312  0.345  0.947  1.0
  O  O48  1  0.145  0.849  0.443  1.0
  O  O49  1  0.437  0.151  0.557  1.0
  O  O50  1  0.412  0.443  0.151  1.0
  O  O51  1  0.006  0.557  0.849  1.0
[/CIF]
.