The material structure described by Ca4CrAl5Si6(HO13)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(6), and two equivalent O(7) atoms. Cr(1) is bonded to two equivalent O(13), two equivalent O(5), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Al(3)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Al(2)O6 octahedra. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. In the third Al site, Al(3) is bonded to two equivalent O(13), two equivalent O(5), and two equivalent O(9) atoms to form AlO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. In the fourth Al site, Al(4) is bonded to one O(12), one O(13), one O(6), one O(7), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and  an edgeedge with one Al(3)O6 octahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-53°. In the second Si site, Si(2) is bonded to one O(11), one O(2), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Al(4)O6 octahedra, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-60°. In the third Si site, Si(3) is bonded to one O(10), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra, and corners with two equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(2), one Al(1), one Al(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Al(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Al(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 Cr(1), one Al(3), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Al(4), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Al(4), and one Si(3) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Cr(1), one Al(4), and one Si(2) atom to form distorted OCaAlCrSi tetrahedra that share  a cornercorner with one O(9)CaAl2Si tetrahedra,  a cornercorner with one O(8)CaAlCrSi tetrahedra, and  an edgeedge with one O(9)CaAl2Si tetrahedra. In the ninth O site, O(9) is bonded to one Ca(1), one Al(3), one Al(4), and one Si(2) atom to form distorted OCaAl2Si tetrahedra that share  a cornercorner with one O(9)CaAl2Si tetrahedra,  a cornercorner with one O(8)CaAlCrSi tetrahedra, and  an edgeedge with one O(8)CaAlCrSi tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(4) and one Si(1) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Cr(1), one Al(3), and one Al(4) atom. is represented by the CIF card [CIF]
data_Ca4Al5CrSi6(HO13)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.682
_cell_length_b   8.948
_cell_length_c   10.259
_cell_angle_alpha   115.243
_cell_angle_beta   90.007
_cell_angle_gamma   90.075
_symmetry_Int_Tables_number   1
_cell_volume   471.746
_cell_formula_units_Z   1
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  0.250  0.240  0.845  1.0
  Ca  Ca1  1  0.750  0.760  0.155  1.0
  Ca  Ca2  1  0.250  0.391  0.577  1.0
  Ca  Ca3  1  0.750  0.609  0.423  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  0.000  0.000  0.500  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  Al  Al7  1  0.751  0.709  0.774  1.0
  Al  Al8  1  0.249  0.291  0.226  1.0
  Cr  Cr9  1  0.500  0.000  0.000  1.0
  Si  Si10  1  0.750  0.320  0.726  1.0
  Si  Si11  1  0.250  0.680  0.274  1.0
  Si  Si12  1  0.249  0.659  0.951  1.0
  Si  Si13  1  0.751  0.341  0.049  1.0
  Si  Si14  1  0.249  0.815  0.683  1.0
  Si  Si15  1  0.751  0.185  0.317  1.0
  H  H16  1  0.751  0.942  0.675  1.0
  H  H17  1  0.249  0.058  0.325  1.0
  O  O18  1  0.750  0.919  0.572  1.0
  O  O19  1  0.250  0.081  0.428  1.0
  O  O20  1  0.248  0.481  0.820  1.0
  O  O21  1  0.752  0.519  0.180  1.0
  O  O22  1  0.514  0.209  0.657  1.0
  O  O23  1  0.014  0.791  0.343  1.0
  O  O24  1  0.486  0.791  0.343  1.0
  O  O25  1  0.986  0.209  0.657  1.0
  O  O26  1  0.242  0.961  0.854  1.0
  O  O27  1  0.758  0.039  0.146  1.0
  O  O28  1  0.487  0.700  0.651  1.0
  O  O29  1  0.986  0.303  0.352  1.0
  O  O30  1  0.513  0.300  0.349  1.0
  O  O31  1  0.014  0.697  0.648  1.0
  O  O32  1  0.501  0.756  0.952  1.0
  O  O33  1  0.995  0.236  0.045  1.0
  O  O34  1  0.499  0.244  0.048  1.0
  O  O35  1  0.005  0.764  0.955  1.0
  O  O36  1  0.250  0.935  0.595  1.0
  O  O37  1  0.750  0.065  0.405  1.0
  O  O38  1  0.750  0.365  0.899  1.0
  O  O39  1  0.250  0.635  0.101  1.0
  O  O40  1  0.750  0.487  0.702  1.0
  O  O41  1  0.250  0.513  0.298  1.0
  O  O42  1  0.762  0.939  0.862  1.0
  O  O43  1  0.238  0.061  0.138  1.0
[/CIF]
.
The material structure described by Ca4CrAl5Si6(HO13)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(6), and two equivalent O(7) atoms. Cr(1) is bonded to two equivalent O(13), two equivalent O(5), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Al(3)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Al(2)O6 octahedra. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. In the third Al site, Al(3) is bonded to two equivalent O(13), two equivalent O(5), and two equivalent O(9) atoms to form AlO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. In the fourth Al site, Al(4) is bonded to one O(12), one O(13), one O(6), one O(7), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and  an edgeedge with one Al(3)O6 octahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-53°. In the second Si site, Si(2) is bonded to one O(11), one O(2), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Al(4)O6 octahedra, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-60°. In the third Si site, Si(3) is bonded to one O(10), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra, and corners with two equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(2), one Al(1), one Al(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Al(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Al(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 Cr(1), one Al(3), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Al(4), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Al(4), and one Si(3) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Cr(1), one Al(4), and one Si(2) atom to form distorted OCaAlCrSi tetrahedra that share  a cornercorner with one O(9)CaAl2Si tetrahedra,  a cornercorner with one O(8)CaAlCrSi tetrahedra, and  an edgeedge with one O(9)CaAl2Si tetrahedra. In the ninth O site, O(9) is bonded to one Ca(1), one Al(3), one Al(4), and one Si(2) atom to form distorted OCaAl2Si tetrahedra that share  a cornercorner with one O(9)CaAl2Si tetrahedra,  a cornercorner with one O(8)CaAlCrSi tetrahedra, and  an edgeedge with one O(8)CaAlCrSi tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(4) and one Si(1) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Cr(1), one Al(3), and one Al(4) atom. is represented by the CIF card [CIF]
data_Ca4Al5CrSi6(HO13)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.682
_cell_length_b   8.948
_cell_length_c   10.259
_cell_angle_alpha   115.243
_cell_angle_beta   90.007
_cell_angle_gamma   90.075
_symmetry_Int_Tables_number   1
_cell_volume   471.746
_cell_formula_units_Z   1
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  0.250  0.240  0.845  1.0
  Ca  Ca1  1  0.750  0.760  0.155  1.0
  Ca  Ca2  1  0.250  0.391  0.577  1.0
  Ca  Ca3  1  0.750  0.609  0.423  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  0.000  0.000  0.500  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  Al  Al7  1  0.751  0.709  0.774  1.0
  Al  Al8  1  0.249  0.291  0.226  1.0
  Cr  Cr9  1  0.500  0.000  0.000  1.0
  Si  Si10  1  0.750  0.320  0.726  1.0
  Si  Si11  1  0.250  0.680  0.274  1.0
  Si  Si12  1  0.249  0.659  0.951  1.0
  Si  Si13  1  0.751  0.341  0.049  1.0
  Si  Si14  1  0.249  0.815  0.683  1.0
  Si  Si15  1  0.751  0.185  0.317  1.0
  H  H16  1  0.751  0.942  0.675  1.0
  H  H17  1  0.249  0.058  0.325  1.0
  O  O18  1  0.750  0.919  0.572  1.0
  O  O19  1  0.250  0.081  0.428  1.0
  O  O20  1  0.248  0.481  0.820  1.0
  O  O21  1  0.752  0.519  0.180  1.0
  O  O22  1  0.514  0.209  0.657  1.0
  O  O23  1  0.014  0.791  0.343  1.0
  O  O24  1  0.486  0.791  0.343  1.0
  O  O25  1  0.986  0.209  0.657  1.0
  O  O26  1  0.242  0.961  0.854  1.0
  O  O27  1  0.758  0.039  0.146  1.0
  O  O28  1  0.487  0.700  0.651  1.0
  O  O29  1  0.986  0.303  0.352  1.0
  O  O30  1  0.513  0.300  0.349  1.0
  O  O31  1  0.014  0.697  0.648  1.0
  O  O32  1  0.501  0.756  0.952  1.0
  O  O33  1  0.995  0.236  0.045  1.0
  O  O34  1  0.499  0.244  0.048  1.0
  O  O35  1  0.005  0.764  0.955  1.0
  O  O36  1  0.250  0.935  0.595  1.0
  O  O37  1  0.750  0.065  0.405  1.0
  O  O38  1  0.750  0.365  0.899  1.0
  O  O39  1  0.250  0.635  0.101  1.0
  O  O40  1  0.750  0.487  0.702  1.0
  O  O41  1  0.250  0.513  0.298  1.0
  O  O42  1  0.762  0.939  0.862  1.0
  O  O43  1  0.238  0.061  0.138  1.0
[/CIF]
.