The material described by Li3FeBAsO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form corner-sharing OLi3B tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one As(1) atom to form distorted OLi2FeAs trigonal pyramids that share corners with two equivalent O(1)Li3B tetrahedra,  a cornercorner with one O(4)Li2FeAs trigonal pyramid, and  an edgeedge with one O(4)Li2FeAs trigonal pyramid. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Fe(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Li3FeBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.598
_cell_length_b   5.095
_cell_length_c   8.577
_cell_angle_alpha   86.182
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   287.676
_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
  Li  Li0  1  0.750  0.262  0.915  1.0
  Li  Li1  1  0.014  0.763  0.779  1.0
  Li  Li2  1  0.486  0.763  0.779  1.0
  Li  Li3  1  0.514  0.237  0.221  1.0
  Li  Li4  1  0.986  0.237  0.221  1.0
  Li  Li5  1  0.250  0.738  0.085  1.0
  Fe  Fe6  1  0.250  0.219  0.681  1.0
  Fe  Fe7  1  0.750  0.781  0.319  1.0
  B  B8  1  0.250  0.277  0.964  1.0
  B  B9  1  0.750  0.723  0.036  1.0
  As  As10  1  0.750  0.277  0.579  1.0
  As  As11  1  0.250  0.723  0.421  1.0
  O  O12  1  0.750  0.661  0.884  1.0
  O  O13  1  0.250  0.022  0.910  1.0
  O  O14  1  0.250  0.480  0.842  1.0
  O  O15  1  0.947  0.182  0.701  1.0
  O  O16  1  0.553  0.182  0.701  1.0
  O  O17  1  0.750  0.613  0.538  1.0
  O  O18  1  0.250  0.851  0.601  1.0
  O  O19  1  0.750  0.149  0.399  1.0
  O  O20  1  0.250  0.387  0.462  1.0
  O  O21  1  0.447  0.818  0.299  1.0
  O  O22  1  0.053  0.818  0.299  1.0
  O  O23  1  0.750  0.520  0.158  1.0
  O  O24  1  0.750  0.978  0.090  1.0
  O  O25  1  0.250  0.339  0.116  1.0
[/CIF]
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The material described by Li3FeBAsO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form corner-sharing OLi3B tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one As(1) atom to form distorted OLi2FeAs trigonal pyramids that share corners with two equivalent O(1)Li3B tetrahedra,  a cornercorner with one O(4)Li2FeAs trigonal pyramid, and  an edgeedge with one O(4)Li2FeAs trigonal pyramid. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Fe(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Li3FeBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.598
_cell_length_b   5.095
_cell_length_c   8.577
_cell_angle_alpha   86.182
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   287.676
_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
  Li  Li0  1  0.750  0.262  0.915  1.0
  Li  Li1  1  0.014  0.763  0.779  1.0
  Li  Li2  1  0.486  0.763  0.779  1.0
  Li  Li3  1  0.514  0.237  0.221  1.0
  Li  Li4  1  0.986  0.237  0.221  1.0
  Li  Li5  1  0.250  0.738  0.085  1.0
  Fe  Fe6  1  0.250  0.219  0.681  1.0
  Fe  Fe7  1  0.750  0.781  0.319  1.0
  B  B8  1  0.250  0.277  0.964  1.0
  B  B9  1  0.750  0.723  0.036  1.0
  As  As10  1  0.750  0.277  0.579  1.0
  As  As11  1  0.250  0.723  0.421  1.0
  O  O12  1  0.750  0.661  0.884  1.0
  O  O13  1  0.250  0.022  0.910  1.0
  O  O14  1  0.250  0.480  0.842  1.0
  O  O15  1  0.947  0.182  0.701  1.0
  O  O16  1  0.553  0.182  0.701  1.0
  O  O17  1  0.750  0.613  0.538  1.0
  O  O18  1  0.250  0.851  0.601  1.0
  O  O19  1  0.750  0.149  0.399  1.0
  O  O20  1  0.250  0.387  0.462  1.0
  O  O21  1  0.447  0.818  0.299  1.0
  O  O22  1  0.053  0.818  0.299  1.0
  O  O23  1  0.750  0.520  0.158  1.0
  O  O24  1  0.750  0.978  0.090  1.0
  O  O25  1  0.250  0.339  0.116  1.0
[/CIF]
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