The compound described by Sc4Zr3O12 crystallizes in the triclinic P1 space group. There are eight inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(21), one O(24), one O(5), and one O(8) atom. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(13), one O(19), one O(4), one O(6), and one O(7) atom. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(20), one O(4), one O(6), and one O(7) atom. In the fourth Sc site, Sc(4) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(16), one O(3), one O(8), and one O(9) atom. In the fifth Sc site, Sc(5) is bonded in a 7-coordinate geometry to one O(10), one O(14), one O(15), one O(16), one O(17), one O(22), and one O(9) atom. In the sixth Sc site, Sc(6) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(18), one O(19), one O(21), one O(23), and one O(5) atom. In the seventh Sc site, Sc(7) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(20), one O(24), and one O(4) atom. In the eighth Sc site, Sc(8) is bonded in a 7-coordinate geometry to one O(16), one O(18), one O(21), one O(22), one O(23), one O(3), and one O(8) atom. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(17), one O(2), one O(22), one O(3), one O(4), one O(7), and one O(9) atom. In the second Zr site, Zr(2) is bonded in an octahedral geometry to one O(1), one O(19), one O(20), one O(24), one O(5), and one O(6) atom. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one O(14), one O(15), one O(17), one O(2), one O(20), one O(7), and one O(9) atom. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(16), one O(18), one O(23), one O(5), and one O(8) atom. In the fifth Zr site, Zr(5) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(18), one O(19), one O(21), one O(24), and one O(6) atom. In the sixth Zr site, Zr(6) is bonded in an octahedral geometry to one O(10), one O(15), one O(2), one O(22), one O(23), and one O(3) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), one Sc(7), and one Zr(2) atom. In the second O site, O(2) is bonded to one Sc(3), one Zr(1), one Zr(3), and one Zr(6) atom to form distorted OZr3Sc tetrahedra that share  a cornercorner with one O(7)Zr2Sc2 tetrahedra,  a cornercorner with one O(13)ZrSc3 tetrahedra, corners with two equivalent O(9)Zr2Sc2 tetrahedra, corners with two equivalent O(14)ZrSc3 tetrahedra, corners with two equivalent O(4)ZrSc3 tetrahedra,  an edgeedge with one O(17)Zr2Sc2 tetrahedra, and  an edgeedge with one O(7)Zr2Sc2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sc(4), one Sc(8), one Zr(1), and one Zr(6) atom. In the fourth O site, O(4) is bonded to one Sc(2), one Sc(3), one Sc(7), and one Zr(1) atom to form distorted OZrSc3 tetrahedra that share  a cornercorner with one O(7)Zr2Sc2 tetrahedra,  a cornercorner with one O(9)Zr2Sc2 tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra,  a cornercorner with one O(13)ZrSc3 tetrahedra, corners with two equivalent O(2)Zr3Sc tetrahedra, corners with two equivalent O(14)ZrSc3 tetrahedra,  an edgeedge with one O(17)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra, and  an edgeedge with one O(13)ZrSc3 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(6), one Zr(2), and one Zr(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), one Zr(2), and one Zr(5) atom. In the seventh O site, O(7) is bonded to one Sc(2), one Sc(3), one Zr(1), and one Zr(3) atom to form OZr2Sc2 tetrahedra that share  a cornercorner with one O(2)Zr3Sc tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra, corners with two equivalent O(17)Zr2Sc2 tetrahedra, corners with two equivalent O(13)ZrSc3 tetrahedra,  an edgeedge with one O(9)Zr2Sc2 tetrahedra,  an edgeedge with one O(2)Zr3Sc tetrahedra,  an edgeedge with one O(14)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the eighth O site, O(8) is bonded to one Sc(1), one Sc(4), one Sc(8), and one Zr(4) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(9)Zr2Sc2 tetrahedra,  a cornercorner with one O(11)ZrSc3 tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra,  a cornercorner with one O(16)ZrSc3 tetrahedra, corners with two equivalent O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra,  an edgeedge with one O(16)ZrSc3 tetrahedra, and  an edgeedge with one O(21)ZrSc3 tetrahedra. In the ninth O site, O(9) is bonded to one Sc(4), one Sc(5), one Zr(1), and one Zr(3) atom to form distorted OZr2Sc2 tetrahedra that share  a cornercorner with one O(17)Zr2Sc2 tetrahedra,  a cornercorner with one O(11)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra,  a cornercorner with one O(8)ZrSc3 tetrahedra, corners with two equivalent O(2)Zr3Sc tetrahedra, corners with two equivalent O(14)ZrSc3 tetrahedra,  an edgeedge with one O(17)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra, and  an edgeedge with one O(16)ZrSc3 tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Sc(5), one Zr(4), and one Zr(6) atom. In the eleventh O site, O(11) is bonded to one Sc(1), one Sc(4), one Sc(6), and one Zr(4) atom to form distorted OZrSc3 tetrahedra that share  a cornercorner with one O(9)Zr2Sc2 tetrahedra,  a cornercorner with one O(8)ZrSc3 tetrahedra, corners with two equivalent O(16)ZrSc3 tetrahedra, corners with two equivalent O(21)ZrSc3 tetrahedra,  an edgeedge with one O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra, and  an edgeedge with one O(8)ZrSc3 tetrahedra. In the twelfth O site, O(12) is bonded to one Sc(1), one Sc(2), one Sc(6), and one Zr(5) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(7)Zr2Sc2 tetrahedra,  a cornercorner with one O(21)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra,  a cornercorner with one O(8)ZrSc3 tetrahedra, corners with two equivalent O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra,  an edgeedge with one O(13)ZrSc3 tetrahedra, and  an edgeedge with one O(21)ZrSc3 tetrahedra. In the thirteenth O site, O(13) is bonded to one Sc(2), one Sc(3), one Sc(7), and one Zr(5) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(17)Zr2Sc2 tetrahedra,  a cornercorner with one O(18)Zr2Sc2 tetrahedra,  a cornercorner with one O(2)Zr3Sc tetrahedra,  a cornercorner with one O(21)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra, corners with two equivalent O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra,  an edgeedge with one O(14)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Sc(3), one Sc(5), one Sc(7), and one Zr(3) atom to form distorted OZrSc3 tetrahedra that share  a cornercorner with one O(17)Zr2Sc2 tetrahedra,  a cornercorner with one O(16)ZrSc3 tetrahedra, corners with two equivalent O(9)Zr2Sc2 tetrahedra, corners with two equivalent O(2)Zr3Sc tetrahedra, corners with two equivalent O(4)ZrSc3 tetrahedra,  an edgeedge with one O(17)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra, and  an edgeedge with one O(13)ZrSc3 tetrahedra. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(5), one Zr(3), and one Zr(6) atom. In the sixteenth O site, O(16) is bonded to one Sc(4), one Sc(5), one Sc(8), and one Zr(4) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(17)Zr2Sc2 tetrahedra,  a cornercorner with one O(14)ZrSc3 tetrahedra,  a cornercorner with one O(21)ZrSc3 tetrahedra,  a cornercorner with one O(8)ZrSc3 tetrahedra, corners with two equivalent O(11)ZrSc3 tetrahedra,  an edgeedge with one O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(9)Zr2Sc2 tetrahedra, and  an edgeedge with one O(8)ZrSc3 tetrahedra. In the seventeenth O site, O(17) is bonded to one Sc(5), one Sc(7), one Zr(1), and one Zr(3) atom to form distorted OZr2Sc2 tetrahedra that share  a cornercorner with one O(9)Zr2Sc2 tetrahedra,  a cornercorner with one O(13)ZrSc3 tetrahedra,  a cornercorner with one O(14)ZrSc3 tetrahedra,  a cornercorner with one O(16)ZrSc3 tetrahedra, corners with two equivalent O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(9)Zr2Sc2 tetrahedra,  an edgeedge with one O(2)Zr3Sc tetrahedra,  an edgeedge with one O(14)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the eighteenth O site, O(18) is bonded to one Sc(6), one Sc(8), one Zr(4), and one Zr(5) atom to form a mixture of edge and corner-sharing OZr2Sc2 tetrahedra. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Sc(2), one Sc(6), one Zr(2), and one Zr(5) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Sc(3), one Sc(7), one Zr(2), and one Zr(3) atom. In the twenty-first O site, O(21) is bonded to one Sc(1), one Sc(6), one Sc(8), and one Zr(5) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(18)Zr2Sc2 tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra,  a cornercorner with one O(13)ZrSc3 tetrahedra,  a cornercorner with one O(16)ZrSc3 tetrahedra, corners with two equivalent O(11)ZrSc3 tetrahedra,  an edgeedge with one O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra, and  an edgeedge with one O(8)ZrSc3 tetrahedra. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Sc(5), one Sc(8), one Zr(1), and one Zr(6) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Sc(6), one Sc(8), one Zr(4), and one Zr(6) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(7), one Zr(2), and one Zr(5) atom. is represented by the CIF card [CIF]
data_Zr3Sc4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   6.241
_cell_length_c   12.457
_cell_angle_alpha   99.538
_cell_angle_beta   99.414
_cell_angle_gamma   99.548
_symmetry_Int_Tables_number   1
_cell_volume   460.906
_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
  Zr  Zr0  1  0.139  0.607  0.658  1.0
  Zr  Zr1  1  0.998  0.994  1.000  1.0
  Zr  Zr2  1  0.686  0.869  0.696  1.0
  Zr  Zr3  1  0.315  0.138  0.306  1.0
  Zr  Zr4  1  0.610  0.317  0.069  1.0
  Zr  Zr5  1  0.997  0.996  0.496  1.0
  Sc  Sc6  1  0.140  0.607  0.159  1.0
  Sc  Sc7  1  0.393  0.682  0.932  1.0
  Sc  Sc8  1  0.320  0.147  0.805  1.0
  Sc  Sc9  1  0.393  0.672  0.427  1.0
  Sc  Sc10  1  0.608  0.320  0.570  1.0
  Sc  Sc11  1  0.678  0.856  0.196  1.0
  Sc  Sc12  1  0.862  0.396  0.842  1.0
  Sc  Sc13  1  0.862  0.395  0.340  1.0
  O  O14  1  0.060  0.680  0.950  1.0
  O  O15  1  0.087  0.936  0.662  1.0
  O  O16  1  0.064  0.675  0.456  1.0
  O  O17  1  0.180  0.421  0.785  1.0
  O  O18  1  0.101  0.940  0.160  1.0
  O  O19  1  0.321  0.100  0.970  1.0
  O  O20  1  0.425  0.822  0.789  1.0
  O  O21  1  0.179  0.416  0.287  1.0
  O  O22  1  0.421  0.578  0.591  1.0
  O  O23  1  0.321  0.101  0.471  1.0
  O  O24  1  0.423  0.820  0.292  1.0
  O  O25  1  0.420  0.573  0.090  1.0
  O  O26  1  0.581  0.424  0.910  1.0
  O  O27  1  0.576  0.181  0.708  1.0
  O  O28  1  0.676  0.901  0.530  1.0
  O  O29  1  0.581  0.418  0.410  1.0
  O  O30  1  0.819  0.584  0.712  1.0
  O  O31  1  0.571  0.178  0.210  1.0
  O  O32  1  0.676  0.912  0.032  1.0
  O  O33  1  0.904  0.063  0.839  1.0
  O  O34  1  0.819  0.579  0.211  1.0
  O  O35  1  0.942  0.318  0.551  1.0
  O  O36  1  0.911  0.061  0.338  1.0
  O  O37  1  0.938  0.323  0.047  1.0
[/CIF]
.
The compound described by Sc4Zr3O12 crystallizes in the triclinic P1 space group. There are eight inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(21), one O(24), one O(5), and one O(8) atom. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(13), one O(19), one O(4), one O(6), and one O(7) atom. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(20), one O(4), one O(6), and one O(7) atom. In the fourth Sc site, Sc(4) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(16), one O(3), one O(8), and one O(9) atom. In the fifth Sc site, Sc(5) is bonded in a 7-coordinate geometry to one O(10), one O(14), one O(15), one O(16), one O(17), one O(22), and one O(9) atom. In the sixth Sc site, Sc(6) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(18), one O(19), one O(21), one O(23), and one O(5) atom. In the seventh Sc site, Sc(7) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(20), one O(24), and one O(4) atom. In the eighth Sc site, Sc(8) is bonded in a 7-coordinate geometry to one O(16), one O(18), one O(21), one O(22), one O(23), one O(3), and one O(8) atom. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(17), one O(2), one O(22), one O(3), one O(4), one O(7), and one O(9) atom. In the second Zr site, Zr(2) is bonded in an octahedral geometry to one O(1), one O(19), one O(20), one O(24), one O(5), and one O(6) atom. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one O(14), one O(15), one O(17), one O(2), one O(20), one O(7), and one O(9) atom. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(16), one O(18), one O(23), one O(5), and one O(8) atom. In the fifth Zr site, Zr(5) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(18), one O(19), one O(21), one O(24), and one O(6) atom. In the sixth Zr site, Zr(6) is bonded in an octahedral geometry to one O(10), one O(15), one O(2), one O(22), one O(23), and one O(3) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), one Sc(7), and one Zr(2) atom. In the second O site, O(2) is bonded to one Sc(3), one Zr(1), one Zr(3), and one Zr(6) atom to form distorted OZr3Sc tetrahedra that share  a cornercorner with one O(7)Zr2Sc2 tetrahedra,  a cornercorner with one O(13)ZrSc3 tetrahedra, corners with two equivalent O(9)Zr2Sc2 tetrahedra, corners with two equivalent O(14)ZrSc3 tetrahedra, corners with two equivalent O(4)ZrSc3 tetrahedra,  an edgeedge with one O(17)Zr2Sc2 tetrahedra, and  an edgeedge with one O(7)Zr2Sc2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sc(4), one Sc(8), one Zr(1), and one Zr(6) atom. In the fourth O site, O(4) is bonded to one Sc(2), one Sc(3), one Sc(7), and one Zr(1) atom to form distorted OZrSc3 tetrahedra that share  a cornercorner with one O(7)Zr2Sc2 tetrahedra,  a cornercorner with one O(9)Zr2Sc2 tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra,  a cornercorner with one O(13)ZrSc3 tetrahedra, corners with two equivalent O(2)Zr3Sc tetrahedra, corners with two equivalent O(14)ZrSc3 tetrahedra,  an edgeedge with one O(17)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra, and  an edgeedge with one O(13)ZrSc3 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(6), one Zr(2), and one Zr(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), one Zr(2), and one Zr(5) atom. In the seventh O site, O(7) is bonded to one Sc(2), one Sc(3), one Zr(1), and one Zr(3) atom to form OZr2Sc2 tetrahedra that share  a cornercorner with one O(2)Zr3Sc tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra, corners with two equivalent O(17)Zr2Sc2 tetrahedra, corners with two equivalent O(13)ZrSc3 tetrahedra,  an edgeedge with one O(9)Zr2Sc2 tetrahedra,  an edgeedge with one O(2)Zr3Sc tetrahedra,  an edgeedge with one O(14)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the eighth O site, O(8) is bonded to one Sc(1), one Sc(4), one Sc(8), and one Zr(4) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(9)Zr2Sc2 tetrahedra,  a cornercorner with one O(11)ZrSc3 tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra,  a cornercorner with one O(16)ZrSc3 tetrahedra, corners with two equivalent O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra,  an edgeedge with one O(16)ZrSc3 tetrahedra, and  an edgeedge with one O(21)ZrSc3 tetrahedra. In the ninth O site, O(9) is bonded to one Sc(4), one Sc(5), one Zr(1), and one Zr(3) atom to form distorted OZr2Sc2 tetrahedra that share  a cornercorner with one O(17)Zr2Sc2 tetrahedra,  a cornercorner with one O(11)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra,  a cornercorner with one O(8)ZrSc3 tetrahedra, corners with two equivalent O(2)Zr3Sc tetrahedra, corners with two equivalent O(14)ZrSc3 tetrahedra,  an edgeedge with one O(17)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra, and  an edgeedge with one O(16)ZrSc3 tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Sc(5), one Zr(4), and one Zr(6) atom. In the eleventh O site, O(11) is bonded to one Sc(1), one Sc(4), one Sc(6), and one Zr(4) atom to form distorted OZrSc3 tetrahedra that share  a cornercorner with one O(9)Zr2Sc2 tetrahedra,  a cornercorner with one O(8)ZrSc3 tetrahedra, corners with two equivalent O(16)ZrSc3 tetrahedra, corners with two equivalent O(21)ZrSc3 tetrahedra,  an edgeedge with one O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra, and  an edgeedge with one O(8)ZrSc3 tetrahedra. In the twelfth O site, O(12) is bonded to one Sc(1), one Sc(2), one Sc(6), and one Zr(5) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(7)Zr2Sc2 tetrahedra,  a cornercorner with one O(21)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra,  a cornercorner with one O(8)ZrSc3 tetrahedra, corners with two equivalent O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra,  an edgeedge with one O(13)ZrSc3 tetrahedra, and  an edgeedge with one O(21)ZrSc3 tetrahedra. In the thirteenth O site, O(13) is bonded to one Sc(2), one Sc(3), one Sc(7), and one Zr(5) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(17)Zr2Sc2 tetrahedra,  a cornercorner with one O(18)Zr2Sc2 tetrahedra,  a cornercorner with one O(2)Zr3Sc tetrahedra,  a cornercorner with one O(21)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra, corners with two equivalent O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra,  an edgeedge with one O(14)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Sc(3), one Sc(5), one Sc(7), and one Zr(3) atom to form distorted OZrSc3 tetrahedra that share  a cornercorner with one O(17)Zr2Sc2 tetrahedra,  a cornercorner with one O(16)ZrSc3 tetrahedra, corners with two equivalent O(9)Zr2Sc2 tetrahedra, corners with two equivalent O(2)Zr3Sc tetrahedra, corners with two equivalent O(4)ZrSc3 tetrahedra,  an edgeedge with one O(17)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra, and  an edgeedge with one O(13)ZrSc3 tetrahedra. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(5), one Zr(3), and one Zr(6) atom. In the sixteenth O site, O(16) is bonded to one Sc(4), one Sc(5), one Sc(8), and one Zr(4) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(17)Zr2Sc2 tetrahedra,  a cornercorner with one O(14)ZrSc3 tetrahedra,  a cornercorner with one O(21)ZrSc3 tetrahedra,  a cornercorner with one O(8)ZrSc3 tetrahedra, corners with two equivalent O(11)ZrSc3 tetrahedra,  an edgeedge with one O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(9)Zr2Sc2 tetrahedra, and  an edgeedge with one O(8)ZrSc3 tetrahedra. In the seventeenth O site, O(17) is bonded to one Sc(5), one Sc(7), one Zr(1), and one Zr(3) atom to form distorted OZr2Sc2 tetrahedra that share  a cornercorner with one O(9)Zr2Sc2 tetrahedra,  a cornercorner with one O(13)ZrSc3 tetrahedra,  a cornercorner with one O(14)ZrSc3 tetrahedra,  a cornercorner with one O(16)ZrSc3 tetrahedra, corners with two equivalent O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(9)Zr2Sc2 tetrahedra,  an edgeedge with one O(2)Zr3Sc tetrahedra,  an edgeedge with one O(14)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the eighteenth O site, O(18) is bonded to one Sc(6), one Sc(8), one Zr(4), and one Zr(5) atom to form a mixture of edge and corner-sharing OZr2Sc2 tetrahedra. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Sc(2), one Sc(6), one Zr(2), and one Zr(5) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Sc(3), one Sc(7), one Zr(2), and one Zr(3) atom. In the twenty-first O site, O(21) is bonded to one Sc(1), one Sc(6), one Sc(8), and one Zr(5) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(18)Zr2Sc2 tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra,  a cornercorner with one O(13)ZrSc3 tetrahedra,  a cornercorner with one O(16)ZrSc3 tetrahedra, corners with two equivalent O(11)ZrSc3 tetrahedra,  an edgeedge with one O(18)Zr2Sc2 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra, and  an edgeedge with one O(8)ZrSc3 tetrahedra. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Sc(5), one Sc(8), one Zr(1), and one Zr(6) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Sc(6), one Sc(8), one Zr(4), and one Zr(6) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(7), one Zr(2), and one Zr(5) atom. is represented by the CIF card [CIF]
data_Zr3Sc4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   6.241
_cell_length_c   12.457
_cell_angle_alpha   99.538
_cell_angle_beta   99.414
_cell_angle_gamma   99.548
_symmetry_Int_Tables_number   1
_cell_volume   460.906
_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
  Zr  Zr0  1  0.139  0.607  0.658  1.0
  Zr  Zr1  1  0.998  0.994  1.000  1.0
  Zr  Zr2  1  0.686  0.869  0.696  1.0
  Zr  Zr3  1  0.315  0.138  0.306  1.0
  Zr  Zr4  1  0.610  0.317  0.069  1.0
  Zr  Zr5  1  0.997  0.996  0.496  1.0
  Sc  Sc6  1  0.140  0.607  0.159  1.0
  Sc  Sc7  1  0.393  0.682  0.932  1.0
  Sc  Sc8  1  0.320  0.147  0.805  1.0
  Sc  Sc9  1  0.393  0.672  0.427  1.0
  Sc  Sc10  1  0.608  0.320  0.570  1.0
  Sc  Sc11  1  0.678  0.856  0.196  1.0
  Sc  Sc12  1  0.862  0.396  0.842  1.0
  Sc  Sc13  1  0.862  0.395  0.340  1.0
  O  O14  1  0.060  0.680  0.950  1.0
  O  O15  1  0.087  0.936  0.662  1.0
  O  O16  1  0.064  0.675  0.456  1.0
  O  O17  1  0.180  0.421  0.785  1.0
  O  O18  1  0.101  0.940  0.160  1.0
  O  O19  1  0.321  0.100  0.970  1.0
  O  O20  1  0.425  0.822  0.789  1.0
  O  O21  1  0.179  0.416  0.287  1.0
  O  O22  1  0.421  0.578  0.591  1.0
  O  O23  1  0.321  0.101  0.471  1.0
  O  O24  1  0.423  0.820  0.292  1.0
  O  O25  1  0.420  0.573  0.090  1.0
  O  O26  1  0.581  0.424  0.910  1.0
  O  O27  1  0.576  0.181  0.708  1.0
  O  O28  1  0.676  0.901  0.530  1.0
  O  O29  1  0.581  0.418  0.410  1.0
  O  O30  1  0.819  0.584  0.712  1.0
  O  O31  1  0.571  0.178  0.210  1.0
  O  O32  1  0.676  0.912  0.032  1.0
  O  O33  1  0.904  0.063  0.839  1.0
  O  O34  1  0.819  0.579  0.211  1.0
  O  O35  1  0.942  0.318  0.551  1.0
  O  O36  1  0.911  0.061  0.338  1.0
  O  O37  1  0.938  0.323  0.047  1.0
[/CIF]
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