The material described by Li2ScCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Sc(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted ScO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Sc(1), and one C(1) atom to form distorted edge-sharing OLi2ScC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Sc(1), and one C(1) atom to form distorted edge-sharing OLi2ScC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Sc(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Sc(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Sc(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2ScPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.577
_cell_length_b   5.023
_cell_length_c   8.604
_cell_angle_alpha   89.048
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.209
_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  0.998  0.775  0.781  1.0
  Li  Li1  1  0.502  0.775  0.781  1.0
  Li  Li2  1  0.498  0.225  0.219  1.0
  Li  Li3  1  0.002  0.225  0.219  1.0
  Sc  Sc4  1  0.250  0.225  0.650  1.0
  Sc  Sc5  1  0.750  0.775  0.350  1.0
  P  P6  1  0.750  0.286  0.580  1.0
  P  P7  1  0.250  0.714  0.420  1.0
  C  C8  1  0.250  0.263  0.948  1.0
  C  C9  1  0.750  0.737  0.052  1.0
  O  O10  1  0.750  0.706  0.906  1.0
  O  O11  1  0.250  0.030  0.882  1.0
  O  O12  1  0.250  0.468  0.849  1.0
  O  O13  1  0.940  0.182  0.666  1.0
  O  O14  1  0.560  0.182  0.666  1.0
  O  O15  1  0.250  0.809  0.593  1.0
  O  O16  1  0.750  0.597  0.573  1.0
  O  O17  1  0.250  0.403  0.427  1.0
  O  O18  1  0.750  0.191  0.407  1.0
  O  O19  1  0.440  0.818  0.334  1.0
  O  O20  1  0.060  0.818  0.334  1.0
  O  O21  1  0.750  0.532  0.151  1.0
  O  O22  1  0.750  0.970  0.118  1.0
  O  O23  1  0.250  0.294  0.094  1.0
[/CIF]
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The material described by Li2ScCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Sc(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted ScO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Sc(1), and one C(1) atom to form distorted edge-sharing OLi2ScC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Sc(1), and one C(1) atom to form distorted edge-sharing OLi2ScC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Sc(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Sc(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Sc(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2ScPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.577
_cell_length_b   5.023
_cell_length_c   8.604
_cell_angle_alpha   89.048
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.209
_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  0.998  0.775  0.781  1.0
  Li  Li1  1  0.502  0.775  0.781  1.0
  Li  Li2  1  0.498  0.225  0.219  1.0
  Li  Li3  1  0.002  0.225  0.219  1.0
  Sc  Sc4  1  0.250  0.225  0.650  1.0
  Sc  Sc5  1  0.750  0.775  0.350  1.0
  P  P6  1  0.750  0.286  0.580  1.0
  P  P7  1  0.250  0.714  0.420  1.0
  C  C8  1  0.250  0.263  0.948  1.0
  C  C9  1  0.750  0.737  0.052  1.0
  O  O10  1  0.750  0.706  0.906  1.0
  O  O11  1  0.250  0.030  0.882  1.0
  O  O12  1  0.250  0.468  0.849  1.0
  O  O13  1  0.940  0.182  0.666  1.0
  O  O14  1  0.560  0.182  0.666  1.0
  O  O15  1  0.250  0.809  0.593  1.0
  O  O16  1  0.750  0.597  0.573  1.0
  O  O17  1  0.250  0.403  0.427  1.0
  O  O18  1  0.750  0.191  0.407  1.0
  O  O19  1  0.440  0.818  0.334  1.0
  O  O20  1  0.060  0.818  0.334  1.0
  O  O21  1  0.750  0.532  0.151  1.0
  O  O22  1  0.750  0.970  0.118  1.0
  O  O23  1  0.250  0.294  0.094  1.0
[/CIF]
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