The crystal structure described by CaBeAsO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Be(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form BeO4 tetrahedra that share corners with three equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one As(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one Be(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Be(1) atom. is represented by the CIF file [CIF]
data_CaBeAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.984
_cell_length_b   7.931
_cell_length_c   10.201
_cell_angle_alpha   90.000
_cell_angle_beta   90.003
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   403.225
_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  0.996  0.385  0.828  1.0
  Ca  Ca1  1  0.004  0.885  0.672  1.0
  Ca  Ca2  1  0.004  0.615  0.172  1.0
  Ca  Ca3  1  0.996  0.115  0.328  1.0
  Be  Be4  1  0.556  0.084  0.838  1.0
  Be  Be5  1  0.444  0.584  0.662  1.0
  Be  Be6  1  0.444  0.916  0.162  1.0
  Be  Be7  1  0.556  0.416  0.338  1.0
  As  As8  1  0.475  0.225  0.580  1.0
  As  As9  1  0.525  0.725  0.920  1.0
  As  As10  1  0.525  0.775  0.420  1.0
  As  As11  1  0.475  0.275  0.080  1.0
  O  O12  1  0.237  0.084  0.533  1.0
  O  O13  1  0.763  0.584  0.967  1.0
  O  O14  1  0.763  0.916  0.467  1.0
  O  O15  1  0.237  0.416  0.033  1.0
  O  O16  1  0.672  0.211  0.951  1.0
  O  O17  1  0.328  0.711  0.549  1.0
  O  O18  1  0.328  0.789  0.049  1.0
  O  O19  1  0.672  0.289  0.451  1.0
  O  O20  1  0.693  0.152  0.700  1.0
  O  O21  1  0.307  0.652  0.800  1.0
  O  O22  1  0.307  0.848  0.300  1.0
  O  O23  1  0.693  0.348  0.200  1.0
  O  O24  1  0.312  0.398  0.646  1.0
  O  O25  1  0.688  0.898  0.854  1.0
  O  O26  1  0.688  0.602  0.354  1.0
  O  O27  1  0.312  0.102  0.146  1.0
  O  O28  1  0.237  0.096  0.812  1.0
  O  O29  1  0.763  0.596  0.688  1.0
  O  O30  1  0.763  0.904  0.188  1.0
  O  O31  1  0.237  0.404  0.312  1.0
[/CIF]
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The crystal structure described by CaBeAsO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Be(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form BeO4 tetrahedra that share corners with three equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one As(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one Be(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Be(1) atom. is represented by the CIF file [CIF]
data_CaBeAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.984
_cell_length_b   7.931
_cell_length_c   10.201
_cell_angle_alpha   90.000
_cell_angle_beta   90.003
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   403.225
_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  0.996  0.385  0.828  1.0
  Ca  Ca1  1  0.004  0.885  0.672  1.0
  Ca  Ca2  1  0.004  0.615  0.172  1.0
  Ca  Ca3  1  0.996  0.115  0.328  1.0
  Be  Be4  1  0.556  0.084  0.838  1.0
  Be  Be5  1  0.444  0.584  0.662  1.0
  Be  Be6  1  0.444  0.916  0.162  1.0
  Be  Be7  1  0.556  0.416  0.338  1.0
  As  As8  1  0.475  0.225  0.580  1.0
  As  As9  1  0.525  0.725  0.920  1.0
  As  As10  1  0.525  0.775  0.420  1.0
  As  As11  1  0.475  0.275  0.080  1.0
  O  O12  1  0.237  0.084  0.533  1.0
  O  O13  1  0.763  0.584  0.967  1.0
  O  O14  1  0.763  0.916  0.467  1.0
  O  O15  1  0.237  0.416  0.033  1.0
  O  O16  1  0.672  0.211  0.951  1.0
  O  O17  1  0.328  0.711  0.549  1.0
  O  O18  1  0.328  0.789  0.049  1.0
  O  O19  1  0.672  0.289  0.451  1.0
  O  O20  1  0.693  0.152  0.700  1.0
  O  O21  1  0.307  0.652  0.800  1.0
  O  O22  1  0.307  0.848  0.300  1.0
  O  O23  1  0.693  0.348  0.200  1.0
  O  O24  1  0.312  0.398  0.646  1.0
  O  O25  1  0.688  0.898  0.854  1.0
  O  O26  1  0.688  0.602  0.354  1.0
  O  O27  1  0.312  0.102  0.146  1.0
  O  O28  1  0.237  0.096  0.812  1.0
  O  O29  1  0.763  0.596  0.688  1.0
  O  O30  1  0.763  0.904  0.188  1.0
  O  O31  1  0.237  0.404  0.312  1.0
[/CIF]
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