The compound described by Ca3GeO4F crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms. Ge(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(2), and one Ge(1) atom to form OCa3Ge tetrahedra that share corners with six equivalent F(1)Ca6 octahedra, corners with three equivalent O(3)Ca4Ge trigonal pyramids, and  an edgeedge with one O(3)Ca4Ge trigonal pyramid. The corner-sharing octahedral tilt angles range from 12-54°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one Ge(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Ge(1) atom to form distorted OCa4Ge trigonal pyramids that share corners with two equivalent F(1)Ca6 octahedra, corners with three equivalent O(1)Ca3Ge tetrahedra, corners with two equivalent O(3)Ca4Ge trigonal pyramids,  an edgeedge with one O(1)Ca3Ge tetrahedra, and faces with two equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. F(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted FCa6 octahedra that share corners with six equivalent O(1)Ca3Ge tetrahedra, corners with two equivalent O(3)Ca4Ge trigonal pyramids, faces with two equivalent F(1)Ca6 octahedra, and faces with two equivalent O(3)Ca4Ge trigonal pyramids. is represented by the CIF card [CIF]
data_Ca3GeO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.398
_cell_length_b   7.511
_cell_length_c   13.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.310
_cell_formula_units_Z   4
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  0.241  0.250  0.413  1.0
  Ca  Ca1  1  0.759  0.750  0.587  1.0
  Ca  Ca2  1  0.259  0.750  0.913  1.0
  Ca  Ca3  1  0.741  0.250  0.087  1.0
  Ca  Ca4  1  0.268  0.006  0.170  1.0
  Ca  Ca5  1  0.732  0.994  0.830  1.0
  Ca  Ca6  1  0.232  0.994  0.670  1.0
  Ca  Ca7  1  0.732  0.506  0.830  1.0
  Ca  Ca8  1  0.768  0.006  0.330  1.0
  Ca  Ca9  1  0.268  0.494  0.170  1.0
  Ca  Ca10  1  0.768  0.494  0.330  1.0
  Ca  Ca11  1  0.232  0.506  0.670  1.0
  Ge  Ge12  1  0.719  0.250  0.582  1.0
  Ge  Ge13  1  0.281  0.750  0.418  1.0
  Ge  Ge14  1  0.781  0.750  0.082  1.0
  Ge  Ge15  1  0.219  0.250  0.918  1.0
  O  O16  1  0.365  0.250  0.582  1.0
  O  O17  1  0.635  0.750  0.418  1.0
  O  O18  1  0.135  0.750  0.082  1.0
  O  O19  1  0.865  0.250  0.918  1.0
  O  O20  1  0.205  0.541  0.343  1.0
  O  O21  1  0.795  0.459  0.657  1.0
  O  O22  1  0.295  0.459  0.843  1.0
  O  O23  1  0.795  0.041  0.657  1.0
  O  O24  1  0.705  0.541  0.157  1.0
  O  O25  1  0.205  0.959  0.343  1.0
  O  O26  1  0.705  0.959  0.157  1.0
  O  O27  1  0.295  0.041  0.843  1.0
  O  O28  1  0.304  0.250  0.060  1.0
  O  O29  1  0.696  0.750  0.940  1.0
  O  O30  1  0.196  0.750  0.560  1.0
  O  O31  1  0.804  0.250  0.440  1.0
  F  F32  1  1.000  0.250  0.233  1.0
  F  F33  1  0.000  0.750  0.767  1.0
  F  F34  1  0.500  0.750  0.733  1.0
  F  F35  1  0.500  0.250  0.267  1.0
[/CIF]
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The compound described by Ca3GeO4F crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms. Ge(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(2), and one Ge(1) atom to form OCa3Ge tetrahedra that share corners with six equivalent F(1)Ca6 octahedra, corners with three equivalent O(3)Ca4Ge trigonal pyramids, and  an edgeedge with one O(3)Ca4Ge trigonal pyramid. The corner-sharing octahedral tilt angles range from 12-54°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one Ge(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Ge(1) atom to form distorted OCa4Ge trigonal pyramids that share corners with two equivalent F(1)Ca6 octahedra, corners with three equivalent O(1)Ca3Ge tetrahedra, corners with two equivalent O(3)Ca4Ge trigonal pyramids,  an edgeedge with one O(1)Ca3Ge tetrahedra, and faces with two equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. F(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted FCa6 octahedra that share corners with six equivalent O(1)Ca3Ge tetrahedra, corners with two equivalent O(3)Ca4Ge trigonal pyramids, faces with two equivalent F(1)Ca6 octahedra, and faces with two equivalent O(3)Ca4Ge trigonal pyramids. is represented by the CIF card [CIF]
data_Ca3GeO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.398
_cell_length_b   7.511
_cell_length_c   13.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.310
_cell_formula_units_Z   4
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  0.241  0.250  0.413  1.0
  Ca  Ca1  1  0.759  0.750  0.587  1.0
  Ca  Ca2  1  0.259  0.750  0.913  1.0
  Ca  Ca3  1  0.741  0.250  0.087  1.0
  Ca  Ca4  1  0.268  0.006  0.170  1.0
  Ca  Ca5  1  0.732  0.994  0.830  1.0
  Ca  Ca6  1  0.232  0.994  0.670  1.0
  Ca  Ca7  1  0.732  0.506  0.830  1.0
  Ca  Ca8  1  0.768  0.006  0.330  1.0
  Ca  Ca9  1  0.268  0.494  0.170  1.0
  Ca  Ca10  1  0.768  0.494  0.330  1.0
  Ca  Ca11  1  0.232  0.506  0.670  1.0
  Ge  Ge12  1  0.719  0.250  0.582  1.0
  Ge  Ge13  1  0.281  0.750  0.418  1.0
  Ge  Ge14  1  0.781  0.750  0.082  1.0
  Ge  Ge15  1  0.219  0.250  0.918  1.0
  O  O16  1  0.365  0.250  0.582  1.0
  O  O17  1  0.635  0.750  0.418  1.0
  O  O18  1  0.135  0.750  0.082  1.0
  O  O19  1  0.865  0.250  0.918  1.0
  O  O20  1  0.205  0.541  0.343  1.0
  O  O21  1  0.795  0.459  0.657  1.0
  O  O22  1  0.295  0.459  0.843  1.0
  O  O23  1  0.795  0.041  0.657  1.0
  O  O24  1  0.705  0.541  0.157  1.0
  O  O25  1  0.205  0.959  0.343  1.0
  O  O26  1  0.705  0.959  0.157  1.0
  O  O27  1  0.295  0.041  0.843  1.0
  O  O28  1  0.304  0.250  0.060  1.0
  O  O29  1  0.696  0.750  0.940  1.0
  O  O30  1  0.196  0.750  0.560  1.0
  O  O31  1  0.804  0.250  0.440  1.0
  F  F32  1  1.000  0.250  0.233  1.0
  F  F33  1  0.000  0.750  0.767  1.0
  F  F34  1  0.500  0.750  0.733  1.0
  F  F35  1  0.500  0.250  0.267  1.0
[/CIF]
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