The crystal structure described by CaScAlSiO6 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and edges with two equivalent Sc(2)O6 octahedra. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Sc(1)O6 octahedra. Al(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Sc(2)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-63°. Si(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Sc(1), one Sc(2), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OCaSc2Al tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), one Sc(1), one Sc(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(2), one Sc(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Sc(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Al(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), one Al(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaScAlSiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.772
_cell_length_b   6.772
_cell_length_c   5.523
_cell_angle_alpha   78.114
_cell_angle_beta   78.114
_cell_angle_gamma   84.412
_symmetry_Int_Tables_number   1
_cell_volume   242.114
_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
  Ca  Ca0  1  0.308  0.692  0.500  1.0
  Ca  Ca1  1  0.688  0.312  0.000  1.0
  Sc  Sc2  1  0.902  0.098  0.500  1.0
  Sc  Sc3  1  0.098  0.902  0.000  1.0
  Al  Al4  1  0.804  0.620  0.480  1.0
  Al  Al5  1  0.380  0.196  0.520  1.0
  Si  Si6  1  0.202  0.384  0.016  1.0
  Si  Si7  1  0.616  0.798  0.984  1.0
  O  O8  1  0.987  0.802  0.380  1.0
  O  O9  1  0.198  0.013  0.620  1.0
  O  O10  1  0.032  0.211  0.104  1.0
  O  O11  1  0.789  0.968  0.896  1.0
  O  O12  1  0.886  0.372  0.589  1.0
  O  O13  1  0.628  0.114  0.411  1.0
  O  O14  1  0.112  0.614  0.926  1.0
  O  O15  1  0.386  0.888  0.074  1.0
  O  O16  1  0.663  0.631  0.236  1.0
  O  O17  1  0.369  0.337  0.764  1.0
  O  O18  1  0.328  0.377  0.246  1.0
  O  O19  1  0.623  0.672  0.754  1.0
[/CIF]
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The crystal structure described by CaScAlSiO6 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and edges with two equivalent Sc(2)O6 octahedra. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Sc(1)O6 octahedra. Al(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Sc(2)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-63°. Si(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Sc(1), one Sc(2), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OCaSc2Al tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), one Sc(1), one Sc(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(2), one Sc(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Sc(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Al(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), one Al(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaScAlSiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.772
_cell_length_b   6.772
_cell_length_c   5.523
_cell_angle_alpha   78.114
_cell_angle_beta   78.114
_cell_angle_gamma   84.412
_symmetry_Int_Tables_number   1
_cell_volume   242.114
_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
  Ca  Ca0  1  0.308  0.692  0.500  1.0
  Ca  Ca1  1  0.688  0.312  0.000  1.0
  Sc  Sc2  1  0.902  0.098  0.500  1.0
  Sc  Sc3  1  0.098  0.902  0.000  1.0
  Al  Al4  1  0.804  0.620  0.480  1.0
  Al  Al5  1  0.380  0.196  0.520  1.0
  Si  Si6  1  0.202  0.384  0.016  1.0
  Si  Si7  1  0.616  0.798  0.984  1.0
  O  O8  1  0.987  0.802  0.380  1.0
  O  O9  1  0.198  0.013  0.620  1.0
  O  O10  1  0.032  0.211  0.104  1.0
  O  O11  1  0.789  0.968  0.896  1.0
  O  O12  1  0.886  0.372  0.589  1.0
  O  O13  1  0.628  0.114  0.411  1.0
  O  O14  1  0.112  0.614  0.926  1.0
  O  O15  1  0.386  0.888  0.074  1.0
  O  O16  1  0.663  0.631  0.236  1.0
  O  O17  1  0.369  0.337  0.764  1.0
  O  O18  1  0.328  0.377  0.246  1.0
  O  O19  1  0.623  0.672  0.754  1.0
[/CIF]
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