CsMg6Nb is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Nb(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Cs(1), one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Nb(1) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Cs(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Nb(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Nb(1) atoms. Nb(1) is bonded to two equivalent Cs(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form a mixture of distorted face and corner-sharing NbCs2Mg10 cuboctahedra.
CsMg6Nb is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Nb(1) atoms. Both Cs(1)-Mg(2) bond lengths are 3.50 Å. There are two shorter (3.29 Å) and two longer (3.33 Å) Cs(1)-Mg(1) bond lengths. All Cs(1)-Mg(3) bond lengths are 3.37 Å. Both Cs(1)-Nb(1) bond lengths are 3.63 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Cs(1), one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Nb(1) atoms. The Mg(1)-Mg(1) bond length is 2.87 Å. There is one shorter (3.20 Å) and one longer (3.43 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.33 Å. Both Mg(1)-Mg(4) bond lengths are 3.41 Å. Both Mg(1)-Nb(1) bond lengths are 3.08 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. Both Mg(2)-Mg(4) bond lengths are 3.24 Å. All Mg(2)-Mg(3) bond lengths are 3.25 Å. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Cs(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Nb(1) atoms. The Mg(3)-Mg(3) bond length is 2.98 Å. There is one shorter (3.29 Å) and one longer (3.31 Å) Mg(3)-Mg(4) bond length. There is one shorter (2.95 Å) and one longer (3.63 Å) Mg(3)-Nb(1) bond length. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Nb(1) atoms. Both Mg(4)-Nb(1) bond lengths are 3.47 Å. Nb(1) is bonded to two equivalent Cs(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form a mixture of distorted face and corner-sharing NbCs2Mg10 cuboctahedra.