NaCaY(SO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(3) and three equivalent O(4) atoms. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Y(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form YO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one S(1) atom.
NaCaY(SO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(3) and three equivalent O(4) atoms. All Na(1)-O(3) bond lengths are 2.77 Å. All Na(1)-O(4) bond lengths are 2.82 Å. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Ca(1)-O(1) bond lengths are 2.26 Å. All Ca(1)-O(3) bond lengths are 2.31 Å. Y(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form YO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Y(1)-O(2) bond lengths are 2.25 Å. All Y(1)-O(4) bond lengths are 2.29 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.50 Å. The S(1)-O(3) bond length is 1.47 Å. The S(1)-O(4) bond length is 1.51 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one S(1) atom.