KMg6B crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 14-coordinate geometry to two equivalent K(1), two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and four equivalent Mg(4) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted L-shaped geometry to one K(1), two equivalent Mg(4), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a single-bond geometry to two equivalent K(1), two equivalent Mg(2), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded to four equivalent K(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms to form MgK4Mg8 cuboctahedra that share corners with six equivalent Mg(4)K4Mg8 cuboctahedra, corners with four equivalent B(1)Mg6 pentagonal pyramids, edges with two equivalent Mg(4)K4Mg8 cuboctahedra, edges with two equivalent B(1)Mg6 pentagonal pyramids, and faces with two equivalent Mg(4)K4Mg8 cuboctahedra. B(1) is bonded to two equivalent Mg(3) and four equivalent Mg(1) atoms to form distorted BMg6 pentagonal pyramids that share corners with four equivalent Mg(4)K4Mg8 cuboctahedra, edges with two equivalent Mg(4)K4Mg8 cuboctahedra, and edges with two equivalent B(1)Mg6 pentagonal pyramids.
KMg6B crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 14-coordinate geometry to two equivalent K(1), two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and four equivalent Mg(4) atoms. Both K(1)-K(1) bond lengths are 3.11 Å. Both K(1)-Mg(1) bond lengths are 3.94 Å. Both K(1)-Mg(2) bond lengths are 3.46 Å. All K(1)-Mg(3) bond lengths are 4.09 Å. All K(1)-Mg(4) bond lengths are 3.89 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted L-shaped geometry to one K(1), two equivalent Mg(4), and two equivalent B(1) atoms. Both Mg(1)-Mg(4) bond lengths are 3.14 Å. Both Mg(1)-B(1) bond lengths are 2.41 Å. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(3) atoms. Both Mg(2)-Mg(2) bond lengths are 3.11 Å. Both Mg(2)-Mg(4) bond lengths are 3.10 Å. All Mg(2)-Mg(3) bond lengths are 3.15 Å. In the third Mg site, Mg(3) is bonded in a single-bond geometry to two equivalent K(1), two equivalent Mg(2), and one B(1) atom. The Mg(3)-B(1) bond length is 2.43 Å. In the fourth Mg site, Mg(4) is bonded to four equivalent K(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms to form MgK4Mg8 cuboctahedra that share corners with six equivalent Mg(4)K4Mg8 cuboctahedra, corners with four equivalent B(1)Mg6 pentagonal pyramids, edges with two equivalent Mg(4)K4Mg8 cuboctahedra, edges with two equivalent B(1)Mg6 pentagonal pyramids, and faces with two equivalent Mg(4)K4Mg8 cuboctahedra. Both Mg(4)-Mg(4) bond lengths are 3.11 Å. B(1) is bonded to two equivalent Mg(3) and four equivalent Mg(1) atoms to form distorted BMg6 pentagonal pyramids that share corners with four equivalent Mg(4)K4Mg8 cuboctahedra, edges with two equivalent Mg(4)K4Mg8 cuboctahedra, and edges with two equivalent B(1)Mg6 pentagonal pyramids.