The structure described by Li3NiCAsO7 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 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent As(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 60-85°. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra, corners with four equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. 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 Ni(1)O6 octahedra and corners with six equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-63°. 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 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 Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Ni(1), and one As(1) atom to form OLi2NiAs tetrahedra that share corners with four equivalent O(5)Li2NiAs trigonal pyramids, corners with six equivalent O(6)Li2NiAs 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 Ni(1), and one As(1) atom to form distorted OLi2NiAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(4)Li2NiAs tetrahedra, corners with two equivalent O(6)Li2NiAs trigonal pyramids, and edges with two equivalent O(6)Li2NiAs trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), and one As(1) atom to form distorted OLi2NiAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2NiAs tetrahedra,  a cornercorner with one O(5)Li2NiAs trigonal pyramid,  a cornercorner with one O(6)Li2NiAs trigonal pyramid,  an edgeedge with one O(5)Li2NiAs trigonal pyramid, and  an edgeedge with one O(6)Li2NiAs trigonal pyramid. is represented by the CIF card [CIF]
data_Li3NiAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   6.570
_cell_length_c   8.508
_cell_angle_alpha   90.001
_cell_angle_beta   94.679
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   282.824
_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  0.721  0.250  0.583  1.0
  As  As1  1  0.279  0.750  0.417  1.0
  C  C2  1  0.689  0.750  0.967  1.0
  C  C3  1  0.311  0.250  0.033  1.0
  Li  Li4  1  0.779  0.250  0.903  1.0
  Li  Li5  1  0.221  0.750  0.097  1.0
  Li  Li6  1  0.248  0.019  0.732  1.0
  Li  Li7  1  0.248  0.481  0.732  1.0
  Li  Li8  1  0.752  0.519  0.268  1.0
  Li  Li9  1  0.752  0.981  0.268  1.0
  Ni  Ni10  1  0.793  0.750  0.679  1.0
  Ni  Ni11  1  0.207  0.250  0.321  1.0
  O  O12  1  0.374  0.250  0.888  1.0
  O  O13  1  0.626  0.750  0.112  1.0
  O  O14  1  0.933  0.750  0.932  1.0
  O  O15  1  0.067  0.250  0.068  1.0
  O  O16  1  0.505  0.750  0.851  1.0
  O  O17  1  0.495  0.250  0.149  1.0
  O  O18  1  0.379  0.250  0.556  1.0
  O  O19  1  0.621  0.750  0.444  1.0
  O  O20  1  0.167  0.750  0.601  1.0
  O  O21  1  0.833  0.250  0.399  1.0
  O  O22  1  0.833  0.054  0.706  1.0
  O  O23  1  0.833  0.446  0.706  1.0
  O  O24  1  0.167  0.554  0.294  1.0
  O  O25  1  0.167  0.946  0.294  1.0
[/CIF]
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The structure described by Li3NiCAsO7 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 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent As(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 60-85°. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra, corners with four equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. 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 Ni(1)O6 octahedra and corners with six equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-63°. 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 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 Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Ni(1), and one As(1) atom to form OLi2NiAs tetrahedra that share corners with four equivalent O(5)Li2NiAs trigonal pyramids, corners with six equivalent O(6)Li2NiAs 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 Ni(1), and one As(1) atom to form distorted OLi2NiAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(4)Li2NiAs tetrahedra, corners with two equivalent O(6)Li2NiAs trigonal pyramids, and edges with two equivalent O(6)Li2NiAs trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), and one As(1) atom to form distorted OLi2NiAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2NiAs tetrahedra,  a cornercorner with one O(5)Li2NiAs trigonal pyramid,  a cornercorner with one O(6)Li2NiAs trigonal pyramid,  an edgeedge with one O(5)Li2NiAs trigonal pyramid, and  an edgeedge with one O(6)Li2NiAs trigonal pyramid. is represented by the CIF card [CIF]
data_Li3NiAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   6.570
_cell_length_c   8.508
_cell_angle_alpha   90.001
_cell_angle_beta   94.679
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   282.824
_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  0.721  0.250  0.583  1.0
  As  As1  1  0.279  0.750  0.417  1.0
  C  C2  1  0.689  0.750  0.967  1.0
  C  C3  1  0.311  0.250  0.033  1.0
  Li  Li4  1  0.779  0.250  0.903  1.0
  Li  Li5  1  0.221  0.750  0.097  1.0
  Li  Li6  1  0.248  0.019  0.732  1.0
  Li  Li7  1  0.248  0.481  0.732  1.0
  Li  Li8  1  0.752  0.519  0.268  1.0
  Li  Li9  1  0.752  0.981  0.268  1.0
  Ni  Ni10  1  0.793  0.750  0.679  1.0
  Ni  Ni11  1  0.207  0.250  0.321  1.0
  O  O12  1  0.374  0.250  0.888  1.0
  O  O13  1  0.626  0.750  0.112  1.0
  O  O14  1  0.933  0.750  0.932  1.0
  O  O15  1  0.067  0.250  0.068  1.0
  O  O16  1  0.505  0.750  0.851  1.0
  O  O17  1  0.495  0.250  0.149  1.0
  O  O18  1  0.379  0.250  0.556  1.0
  O  O19  1  0.621  0.750  0.444  1.0
  O  O20  1  0.167  0.750  0.601  1.0
  O  O21  1  0.833  0.250  0.399  1.0
  O  O22  1  0.833  0.054  0.706  1.0
  O  O23  1  0.833  0.446  0.706  1.0
  O  O24  1  0.167  0.554  0.294  1.0
  O  O25  1  0.167  0.946  0.294  1.0
[/CIF]
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