CsY(NbBr3)6 crystallizes in the trigonal P-31c space group. Cs(1) is bonded in a 12-coordinate geometry to six equivalent Br(1) and six equivalent Br(2) atoms. Y(1) is bonded in an octahedral geometry to six equivalent Br(1) atoms. Nb(1) is bonded in a 5-coordinate geometry to one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(3) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the second Br site, Br(1) is bonded in a 3-coordinate geometry to one Cs(1), one Y(1), and one Nb(1) atom. In the third Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms.
CsY(NbBr3)6 crystallizes in the trigonal P-31c space group. Cs(1) is bonded in a 12-coordinate geometry to six equivalent Br(1) and six equivalent Br(2) atoms. All Cs(1)-Br(1) bond lengths are 4.08 Å. All Cs(1)-Br(2) bond lengths are 4.19 Å. Y(1) is bonded in an octahedral geometry to six equivalent Br(1) atoms. All Y(1)-Br(1) bond lengths are 2.86 Å. Nb(1) is bonded in a 5-coordinate geometry to one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. The Nb(1)-Br(1) bond length is 3.00 Å. There is one shorter (2.61 Å) and one longer (2.62 Å) Nb(1)-Br(2) bond length. Both Nb(1)-Br(3) bond lengths are 2.62 Å. There are three inequivalent Br sites. In the first Br site, Br(3) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the second Br site, Br(1) is bonded in a 3-coordinate geometry to one Cs(1), one Y(1), and one Nb(1) atom. In the third Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms.