The structure described by Li3MnCAsO7 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(6) atoms. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. C(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(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. 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 C(1) atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Mn(1), and one As(1) atom to form OLi2MnAs tetrahedra that share corners with four equivalent O(5)Li2MnAs trigonal pyramids, corners with six equivalent O(6)Li2MnAs trigonal pyramids, and  an edgeedge with one O(1)Li3C tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Mn(1), and one As(1) atom to form distorted OLi2MnAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(4)Li2MnAs tetrahedra, corners with two equivalent O(6)Li2MnAs trigonal pyramids, and edges with two equivalent O(6)Li2MnAs trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one As(1) atom to form distorted OLi2MnAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2MnAs tetrahedra,  a cornercorner with one O(5)Li2MnAs trigonal pyramid,  a cornercorner with one O(6)Li2MnAs trigonal pyramid,  an edgeedge with one O(5)Li2MnAs trigonal pyramid, and  an edgeedge with one O(6)Li2MnAs trigonal pyramid. is represented by the CIF card [CIF]
data_Li3MnAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.096
_cell_length_b   6.835
_cell_length_c   8.674
_cell_angle_alpha   90.002
_cell_angle_beta   92.517
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   301.828
_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
  As  As0  1  0.711  0.250  0.584  1.0
  As  As1  1  0.289  0.750  0.416  1.0
  C  C2  1  0.713  0.750  0.979  1.0
  C  C3  1  0.287  0.250  0.021  1.0
  Li  Li4  1  0.744  0.250  0.921  1.0
  Li  Li5  1  0.256  0.750  0.079  1.0
  Li  Li6  1  0.224  0.037  0.724  1.0
  Li  Li7  1  0.224  0.463  0.724  1.0
  Li  Li8  1  0.776  0.537  0.276  1.0
  Li  Li9  1  0.776  0.963  0.276  1.0
  Mn  Mn10  1  0.774  0.750  0.674  1.0
  Mn  Mn11  1  0.226  0.250  0.326  1.0
  O  O12  1  0.340  0.250  0.875  1.0
  O  O13  1  0.660  0.750  0.125  1.0
  O  O14  1  0.952  0.750  0.935  1.0
  O  O15  1  0.048  0.250  0.065  1.0
  O  O16  1  0.518  0.750  0.877  1.0
  O  O17  1  0.482  0.250  0.123  1.0
  O  O18  1  0.370  0.250  0.567  1.0
  O  O19  1  0.630  0.750  0.433  1.0
  O  O20  1  0.192  0.750  0.604  1.0
  O  O21  1  0.808  0.250  0.396  1.0
  O  O22  1  0.823  0.057  0.696  1.0
  O  O23  1  0.823  0.443  0.696  1.0
  O  O24  1  0.177  0.557  0.304  1.0
  O  O25  1  0.177  0.943  0.304  1.0
[/CIF]
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The structure described by Li3MnCAsO7 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(6) atoms. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. C(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(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. 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 C(1) atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Mn(1), and one As(1) atom to form OLi2MnAs tetrahedra that share corners with four equivalent O(5)Li2MnAs trigonal pyramids, corners with six equivalent O(6)Li2MnAs trigonal pyramids, and  an edgeedge with one O(1)Li3C tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Mn(1), and one As(1) atom to form distorted OLi2MnAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(4)Li2MnAs tetrahedra, corners with two equivalent O(6)Li2MnAs trigonal pyramids, and edges with two equivalent O(6)Li2MnAs trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one As(1) atom to form distorted OLi2MnAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2MnAs tetrahedra,  a cornercorner with one O(5)Li2MnAs trigonal pyramid,  a cornercorner with one O(6)Li2MnAs trigonal pyramid,  an edgeedge with one O(5)Li2MnAs trigonal pyramid, and  an edgeedge with one O(6)Li2MnAs trigonal pyramid. is represented by the CIF card [CIF]
data_Li3MnAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.096
_cell_length_b   6.835
_cell_length_c   8.674
_cell_angle_alpha   90.002
_cell_angle_beta   92.517
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   301.828
_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
  As  As0  1  0.711  0.250  0.584  1.0
  As  As1  1  0.289  0.750  0.416  1.0
  C  C2  1  0.713  0.750  0.979  1.0
  C  C3  1  0.287  0.250  0.021  1.0
  Li  Li4  1  0.744  0.250  0.921  1.0
  Li  Li5  1  0.256  0.750  0.079  1.0
  Li  Li6  1  0.224  0.037  0.724  1.0
  Li  Li7  1  0.224  0.463  0.724  1.0
  Li  Li8  1  0.776  0.537  0.276  1.0
  Li  Li9  1  0.776  0.963  0.276  1.0
  Mn  Mn10  1  0.774  0.750  0.674  1.0
  Mn  Mn11  1  0.226  0.250  0.326  1.0
  O  O12  1  0.340  0.250  0.875  1.0
  O  O13  1  0.660  0.750  0.125  1.0
  O  O14  1  0.952  0.750  0.935  1.0
  O  O15  1  0.048  0.250  0.065  1.0
  O  O16  1  0.518  0.750  0.877  1.0
  O  O17  1  0.482  0.250  0.123  1.0
  O  O18  1  0.370  0.250  0.567  1.0
  O  O19  1  0.630  0.750  0.433  1.0
  O  O20  1  0.192  0.750  0.604  1.0
  O  O21  1  0.808  0.250  0.396  1.0
  O  O22  1  0.823  0.057  0.696  1.0
  O  O23  1  0.823  0.443  0.696  1.0
  O  O24  1  0.177  0.557  0.304  1.0
  O  O25  1  0.177  0.943  0.304  1.0
[/CIF]
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