Na3YBr6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form NaBr6 octahedra that share corners with six equivalent Y(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. Y(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form YBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. In the second Br site, Br(2) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Y trigonal pyramids. In the third Br site, Br(3) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Y trigonal pyramids.
Na3YBr6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form NaBr6 octahedra that share corners with six equivalent Y(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. Both Na(1)-Br(1) bond lengths are 2.86 Å. Both Na(1)-Br(2) bond lengths are 2.92 Å. Both Na(1)-Br(3) bond lengths are 3.03 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. There is one shorter (2.96 Å) and one longer (3.46 Å) Na(2)-Br(1) bond length. There is one shorter (3.06 Å) and one longer (3.23 Å) Na(2)-Br(2) bond length. There is one shorter (2.98 Å) and one longer (2.99 Å) Na(2)-Br(3) bond length. Y(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form YBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. Both Y(1)-Br(1) bond lengths are 2.77 Å. Both Y(1)-Br(2) bond lengths are 2.80 Å. Both Y(1)-Br(3) bond lengths are 2.81 Å. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. In the second Br site, Br(2) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Y trigonal pyramids. In the third Br site, Br(3) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Y trigonal pyramids.