NaYF4 crystallizes in the trigonal P3 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent F(2) and three equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent F(2) and three equivalent F(4) atoms. In the third Na site, Na(3) is bonded in a 9-coordinate geometry to three equivalent F(2), three equivalent F(3), and three equivalent F(4) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to three equivalent F(1), three equivalent F(2), and three equivalent F(3) atoms. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to three equivalent F(1), three equivalent F(2), and three equivalent F(4) atoms. In the third Y site, Y(3) is bonded in a 9-coordinate geometry to three equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Y(3) atom. In the second F site, F(2) is bonded to one Na(1), one Na(2), one Na(3), one Y(1), and one Y(2) atom to form distorted FNa3Y2 square pyramids that share corners with two equivalent F(2)Na3Y2 square pyramids, corners with three equivalent F(3)Na2Y2 tetrahedra, corners with three equivalent F(4)Na2Y2 tetrahedra, edges with four equivalent F(2)Na3Y2 square pyramids, edges with three equivalent F(3)Na2Y2 tetrahedra, and edges with three equivalent F(4)Na2Y2 tetrahedra. In the third F site, F(3) is bonded to one Na(1), one Na(3), one Y(1), and one Y(3) atom to form FNa2Y2 tetrahedra that share corners with three equivalent F(2)Na3Y2 square pyramids, corners with four equivalent F(3)Na2Y2 tetrahedra, corners with six equivalent F(4)Na2Y2 tetrahedra, edges with three equivalent F(2)Na3Y2 square pyramids, and edges with two equivalent F(3)Na2Y2 tetrahedra. In the fourth F site, F(4) is bonded to one Na(2), one Na(3), one Y(2), and one Y(3) atom to form FNa2Y2 tetrahedra that share corners with three equivalent F(2)Na3Y2 square pyramids, corners with four equivalent F(4)Na2Y2 tetrahedra, corners with six equivalent F(3)Na2Y2 tetrahedra, edges with three equivalent F(2)Na3Y2 square pyramids, and edges with two equivalent F(4)Na2Y2 tetrahedra.
NaYF4 crystallizes in the trigonal P3 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent F(2) and three equivalent F(3) atoms. All Na(1)-F(2) bond lengths are 2.63 Å. All Na(1)-F(3) bond lengths are 2.25 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent F(2) and three equivalent F(4) atoms. All Na(2)-F(2) bond lengths are 2.54 Å. All Na(2)-F(4) bond lengths are 2.27 Å. In the third Na site, Na(3) is bonded in a 9-coordinate geometry to three equivalent F(2), three equivalent F(3), and three equivalent F(4) atoms. All Na(3)-F(2) bond lengths are 2.55 Å. All Na(3)-F(3) bond lengths are 2.47 Å. All Na(3)-F(4) bond lengths are 2.47 Å. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to three equivalent F(1), three equivalent F(2), and three equivalent F(3) atoms. All Y(1)-F(1) bond lengths are 2.39 Å. All Y(1)-F(2) bond lengths are 2.35 Å. All Y(1)-F(3) bond lengths are 2.30 Å. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to three equivalent F(1), three equivalent F(2), and three equivalent F(4) atoms. All Y(2)-F(1) bond lengths are 2.39 Å. All Y(2)-F(2) bond lengths are 2.35 Å. All Y(2)-F(4) bond lengths are 2.30 Å. In the third Y site, Y(3) is bonded in a 9-coordinate geometry to three equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. All Y(3)-F(1) bond lengths are 2.40 Å. All Y(3)-F(3) bond lengths are 2.32 Å. All Y(3)-F(4) bond lengths are 2.32 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Y(3) atom. In the second F site, F(2) is bonded to one Na(1), one Na(2), one Na(3), one Y(1), and one Y(2) atom to form distorted FNa3Y2 square pyramids that share corners with two equivalent F(2)Na3Y2 square pyramids, corners with three equivalent F(3)Na2Y2 tetrahedra, corners with three equivalent F(4)Na2Y2 tetrahedra, edges with four equivalent F(2)Na3Y2 square pyramids, edges with three equivalent F(3)Na2Y2 tetrahedra, and edges with three equivalent F(4)Na2Y2 tetrahedra. In the third F site, F(3) is bonded to one Na(1), one Na(3), one Y(1), and one Y(3) atom to form FNa2Y2 tetrahedra that share corners with three equivalent F(2)Na3Y2 square pyramids, corners with four equivalent F(3)Na2Y2 tetrahedra, corners with six equivalent F(4)Na2Y2 tetrahedra, edges with three equivalent F(2)Na3Y2 square pyramids, and edges with two equivalent F(3)Na2Y2 tetrahedra. In the fourth F site, F(4) is bonded to one Na(2), one Na(3), one Y(2), and one Y(3) atom to form FNa2Y2 tetrahedra that share corners with three equivalent F(2)Na3Y2 square pyramids, corners with four equivalent F(4)Na2Y2 tetrahedra, corners with six equivalent F(3)Na2Y2 tetrahedra, edges with three equivalent F(2)Na3Y2 square pyramids, and edges with two equivalent F(4)Na2Y2 tetrahedra.