The material described by Ca(BUO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(11), one O(15), one O(17), one O(5), and one O(8) atom to form distorted CaO7 hexagonal pyramids that share corners with two equivalent U(1)O6 octahedra, corners with two equivalent U(3)O7 pentagonal bipyramids, and  an edgeedge with one U(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 24-46°. In the second Ca site, Ca(2) is bonded to one O(12), one O(16), one O(18), one O(2), one O(6), one O(7), and one O(9) atom to form distorted CaO7 hexagonal pyramids that share corners with two equivalent U(1)O6 octahedra, corners with two equivalent U(2)O7 pentagonal bipyramids, and  an edgeedge with one U(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 25-46°. There are four inequivalent U sites. In the first U site, U(1) is bonded to one O(11), one O(12), one O(19), one O(20), one O(5), and one O(6) atom to form UO6 octahedra that share corners with two equivalent Ca(1)O7 hexagonal pyramids, corners with two equivalent Ca(2)O7 hexagonal pyramids, and corners with two equivalent U(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second U site, U(2) is bonded to one O(1), one O(13), one O(14), one O(17), one O(4), one O(7), and one O(9) atom to form distorted UO7 pentagonal bipyramids that share corners with two equivalent Ca(2)O7 hexagonal pyramids,  a cornercorner with one U(4)O6 octahedra,  an edgeedge with one Ca(1)O7 hexagonal pyramid,  an edgeedge with one U(4)O6 octahedra, and  an edgeedge with one U(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. In the third U site, U(3) is bonded to one O(10), one O(13), one O(14), one O(18), one O(2), one O(3), and one O(8) atom to form distorted UO7 pentagonal bipyramids that share corners with two equivalent Ca(1)O7 hexagonal pyramids,  a cornercorner with one U(4)O6 octahedra,  an edgeedge with one Ca(2)O7 hexagonal pyramid,  an edgeedge with one U(4)O6 octahedra, and  an edgeedge with one U(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. In the fourth U site, U(4) is bonded to one O(13), one O(14), one O(19), one O(20), one O(3), and one O(4) atom to form UO6 octahedra that share corners with two equivalent U(1)O6 octahedra,  a cornercorner with one U(2)O7 pentagonal bipyramid,  a cornercorner with one U(3)O7 pentagonal bipyramid,  an edgeedge with one U(2)O7 pentagonal bipyramid, and  an edgeedge with one U(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 5-7°. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(15) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(12), one O(16), and one O(2) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(15), one O(17), and one O(4) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(3) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one U(2), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one U(3), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one U(3), one U(4), and one B(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one U(2), one U(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ca(1) and one U(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ca(2) and one U(1) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ca(2) and one U(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ca(1) and one U(3) atom. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Ca(2) and one U(2) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Ca(1) and one U(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one U(1), and one B(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(2), one U(1), and one B(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one U(2), one U(3), and one U(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one U(2), one U(3), and one U(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one B(2), and one B(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ca(1), one U(2), and one B(3) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ca(2), one U(3), and one B(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one U(1) and one U(4) atom. In the twentieth O site, O(20) is bonded in a linear geometry to one U(1) and one U(4) atom. is represented by the CIF card [CIF]
data_CaU2(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.692
_cell_length_b   8.372
_cell_length_c   9.370
_cell_angle_alpha   63.317
_cell_angle_beta   95.483
_cell_angle_gamma   89.718
_symmetry_Int_Tables_number   1
_cell_volume   466.278
_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  0.417  0.654  0.678  1.0
  Ca  Ca1  1  0.584  0.332  0.322  1.0
  U  U2  1  0.000  0.496  0.000  1.0
  U  U3  1  0.555  0.875  0.240  1.0
  U  U4  1  0.447  0.114  0.759  1.0
  U  U5  1  0.001  0.996  0.001  1.0
  B  B6  1  0.842  0.694  0.607  1.0
  B  B7  1  0.159  0.297  0.393  1.0
  B  B8  1  0.077  0.805  0.393  1.0
  B  B9  1  0.924  0.195  0.607  1.0
  O  O10  1  0.673  0.745  0.500  1.0
  O  O11  1  0.328  0.248  0.500  1.0
  O  O12  1  0.072  0.129  0.734  1.0
  O  O13  1  0.928  0.871  0.266  1.0
  O  O14  1  0.232  0.546  0.897  1.0
  O  O15  1  0.768  0.452  0.102  1.0
  O  O16  1  0.556  0.648  0.250  1.0
  O  O17  1  0.443  0.897  0.750  1.0
  O  O18  1  0.562  0.095  0.243  1.0
  O  O19  1  0.442  0.337  0.757  1.0
  O  O20  1  0.812  0.618  0.765  1.0
  O  O21  1  0.189  0.369  0.234  1.0
  O  O22  1  0.312  0.991  0.021  1.0
  O  O23  1  0.692  0.994  0.978  1.0
  O  O24  1  0.035  0.720  0.555  1.0
  O  O25  1  0.966  0.274  0.445  1.0
  O  O26  1  0.277  0.815  0.375  1.0
  O  O27  1  0.724  0.189  0.624  1.0
  O  O28  1  0.988  0.230  0.993  1.0
  O  O29  1  0.015  0.759  0.011  1.0
[/CIF]
.
The material described by Ca(BUO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(11), one O(15), one O(17), one O(5), and one O(8) atom to form distorted CaO7 hexagonal pyramids that share corners with two equivalent U(1)O6 octahedra, corners with two equivalent U(3)O7 pentagonal bipyramids, and  an edgeedge with one U(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 24-46°. In the second Ca site, Ca(2) is bonded to one O(12), one O(16), one O(18), one O(2), one O(6), one O(7), and one O(9) atom to form distorted CaO7 hexagonal pyramids that share corners with two equivalent U(1)O6 octahedra, corners with two equivalent U(2)O7 pentagonal bipyramids, and  an edgeedge with one U(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 25-46°. There are four inequivalent U sites. In the first U site, U(1) is bonded to one O(11), one O(12), one O(19), one O(20), one O(5), and one O(6) atom to form UO6 octahedra that share corners with two equivalent Ca(1)O7 hexagonal pyramids, corners with two equivalent Ca(2)O7 hexagonal pyramids, and corners with two equivalent U(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second U site, U(2) is bonded to one O(1), one O(13), one O(14), one O(17), one O(4), one O(7), and one O(9) atom to form distorted UO7 pentagonal bipyramids that share corners with two equivalent Ca(2)O7 hexagonal pyramids,  a cornercorner with one U(4)O6 octahedra,  an edgeedge with one Ca(1)O7 hexagonal pyramid,  an edgeedge with one U(4)O6 octahedra, and  an edgeedge with one U(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. In the third U site, U(3) is bonded to one O(10), one O(13), one O(14), one O(18), one O(2), one O(3), and one O(8) atom to form distorted UO7 pentagonal bipyramids that share corners with two equivalent Ca(1)O7 hexagonal pyramids,  a cornercorner with one U(4)O6 octahedra,  an edgeedge with one Ca(2)O7 hexagonal pyramid,  an edgeedge with one U(4)O6 octahedra, and  an edgeedge with one U(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. In the fourth U site, U(4) is bonded to one O(13), one O(14), one O(19), one O(20), one O(3), and one O(4) atom to form UO6 octahedra that share corners with two equivalent U(1)O6 octahedra,  a cornercorner with one U(2)O7 pentagonal bipyramid,  a cornercorner with one U(3)O7 pentagonal bipyramid,  an edgeedge with one U(2)O7 pentagonal bipyramid, and  an edgeedge with one U(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 5-7°. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(15) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(12), one O(16), and one O(2) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(15), one O(17), and one O(4) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(3) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one U(2), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one U(3), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one U(3), one U(4), and one B(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one U(2), one U(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ca(1) and one U(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ca(2) and one U(1) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ca(2) and one U(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ca(1) and one U(3) atom. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Ca(2) and one U(2) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Ca(1) and one U(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one U(1), and one B(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(2), one U(1), and one B(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one U(2), one U(3), and one U(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one U(2), one U(3), and one U(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one B(2), and one B(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ca(1), one U(2), and one B(3) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ca(2), one U(3), and one B(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one U(1) and one U(4) atom. In the twentieth O site, O(20) is bonded in a linear geometry to one U(1) and one U(4) atom. is represented by the CIF card [CIF]
data_CaU2(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.692
_cell_length_b   8.372
_cell_length_c   9.370
_cell_angle_alpha   63.317
_cell_angle_beta   95.483
_cell_angle_gamma   89.718
_symmetry_Int_Tables_number   1
_cell_volume   466.278
_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  0.417  0.654  0.678  1.0
  Ca  Ca1  1  0.584  0.332  0.322  1.0
  U  U2  1  0.000  0.496  0.000  1.0
  U  U3  1  0.555  0.875  0.240  1.0
  U  U4  1  0.447  0.114  0.759  1.0
  U  U5  1  0.001  0.996  0.001  1.0
  B  B6  1  0.842  0.694  0.607  1.0
  B  B7  1  0.159  0.297  0.393  1.0
  B  B8  1  0.077  0.805  0.393  1.0
  B  B9  1  0.924  0.195  0.607  1.0
  O  O10  1  0.673  0.745  0.500  1.0
  O  O11  1  0.328  0.248  0.500  1.0
  O  O12  1  0.072  0.129  0.734  1.0
  O  O13  1  0.928  0.871  0.266  1.0
  O  O14  1  0.232  0.546  0.897  1.0
  O  O15  1  0.768  0.452  0.102  1.0
  O  O16  1  0.556  0.648  0.250  1.0
  O  O17  1  0.443  0.897  0.750  1.0
  O  O18  1  0.562  0.095  0.243  1.0
  O  O19  1  0.442  0.337  0.757  1.0
  O  O20  1  0.812  0.618  0.765  1.0
  O  O21  1  0.189  0.369  0.234  1.0
  O  O22  1  0.312  0.991  0.021  1.0
  O  O23  1  0.692  0.994  0.978  1.0
  O  O24  1  0.035  0.720  0.555  1.0
  O  O25  1  0.966  0.274  0.445  1.0
  O  O26  1  0.277  0.815  0.375  1.0
  O  O27  1  0.724  0.189  0.624  1.0
  O  O28  1  0.988  0.230  0.993  1.0
  O  O29  1  0.015  0.759  0.011  1.0
[/CIF]
.