The compound described by CaZrGeO5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. Ge(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form GeO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ca(1), one Zr(1), and one Zr(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zr(2), and one Ge(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Zr(1), and one Ge(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Zr(1), and one Ge(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zr(2), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrGeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   5.819
_cell_length_c   7.545
_cell_angle_alpha   104.129
_cell_angle_beta   102.024
_cell_angle_gamma   107.203
_symmetry_Int_Tables_number   1
_cell_volume   219.851
_cell_formula_units_Z   2
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  0.842  0.177  0.222  1.0
  Ca  Ca1  1  0.158  0.823  0.778  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Zr  Zr3  1  0.500  0.500  0.000  1.0
  Ge  Ge4  1  0.816  0.175  0.749  1.0
  Ge  Ge5  1  0.184  0.825  0.251  1.0
  O  O6  1  0.402  0.576  0.750  1.0
  O  O7  1  0.598  0.424  0.250  1.0
  O  O8  1  0.107  0.246  0.934  1.0
  O  O9  1  0.893  0.754  0.066  1.0
  O  O10  1  0.779  0.877  0.596  1.0
  O  O11  1  0.221  0.123  0.404  1.0
  O  O12  1  0.185  0.607  0.378  1.0
  O  O13  1  0.815  0.393  0.622  1.0
  O  O14  1  0.421  0.835  0.127  1.0
  O  O15  1  0.579  0.165  0.873  1.0
[/CIF]
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The compound described by CaZrGeO5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. Ge(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form GeO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ca(1), one Zr(1), and one Zr(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zr(2), and one Ge(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Zr(1), and one Ge(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Zr(1), and one Ge(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zr(2), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrGeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   5.819
_cell_length_c   7.545
_cell_angle_alpha   104.129
_cell_angle_beta   102.024
_cell_angle_gamma   107.203
_symmetry_Int_Tables_number   1
_cell_volume   219.851
_cell_formula_units_Z   2
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  0.842  0.177  0.222  1.0
  Ca  Ca1  1  0.158  0.823  0.778  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Zr  Zr3  1  0.500  0.500  0.000  1.0
  Ge  Ge4  1  0.816  0.175  0.749  1.0
  Ge  Ge5  1  0.184  0.825  0.251  1.0
  O  O6  1  0.402  0.576  0.750  1.0
  O  O7  1  0.598  0.424  0.250  1.0
  O  O8  1  0.107  0.246  0.934  1.0
  O  O9  1  0.893  0.754  0.066  1.0
  O  O10  1  0.779  0.877  0.596  1.0
  O  O11  1  0.221  0.123  0.404  1.0
  O  O12  1  0.185  0.607  0.378  1.0
  O  O13  1  0.815  0.393  0.622  1.0
  O  O14  1  0.421  0.835  0.127  1.0
  O  O15  1  0.579  0.165  0.873  1.0
[/CIF]
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