NaMg6B crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms to form NaMg10B2 cuboctahedra that share corners with six equivalent Na(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(3)Na2Mg10 cuboctahedra, faces with two equivalent Na(1)Mg10B2 cuboctahedra, and faces with two equivalent Mg(3)Na2Mg10 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Na2Mg10 cuboctahedra, edges with four equivalent Na(1)Mg10B2 cuboctahedra, faces with two equivalent Na(1)Mg10B2 cuboctahedra, and faces with two equivalent Mg(3)Na2Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Mg(4), and four equivalent Mg(2) atoms.
NaMg6B crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms to form NaMg10B2 cuboctahedra that share corners with six equivalent Na(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(3)Na2Mg10 cuboctahedra, faces with two equivalent Na(1)Mg10B2 cuboctahedra, and faces with two equivalent Mg(3)Na2Mg10 cuboctahedra. Both Na(1)-Mg(3) bond lengths are 3.06 Å. There are two shorter (3.15 Å) and two longer (3.17 Å) Na(1)-Mg(1) bond lengths. All Na(1)-Mg(2) bond lengths are 3.07 Å. Both Na(1)-B(1) bond lengths are 3.17 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms. Both Mg(1)-Mg(2) bond lengths are 3.09 Å. Both Mg(1)-Mg(3) bond lengths are 3.01 Å. Both Mg(1)-Mg(4) bond lengths are 3.05 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent B(1) atoms. There is one shorter (2.94 Å) and one longer (3.40 Å) Mg(2)-Mg(2) bond length. There is one shorter (3.14 Å) and one longer (3.19 Å) Mg(2)-Mg(3) bond length. There is one shorter (2.97 Å) and one longer (3.36 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-B(1) bond lengths are 2.96 Å. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Na2Mg10 cuboctahedra, edges with four equivalent Na(1)Mg10B2 cuboctahedra, faces with two equivalent Na(1)Mg10B2 cuboctahedra, and faces with two equivalent Mg(3)Na2Mg10 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.17 Å. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. Both Mg(4)-B(1) bond lengths are 2.96 Å. B(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Mg(4), and four equivalent Mg(2) atoms.