CaMg14B crystallizes in the hexagonal P-6m2 space group. Ca(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form CaMg12 cuboctahedra that share corners with six equivalent Ca(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Ca2Mg10 cuboctahedra, faces with six equivalent Mg(1)Ca2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1); two equivalent Mg(4); four equivalent Mg(1); and four Mg(3,3) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Ca2Mg10 cuboctahedra, edges with two equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ca2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4); four equivalent Mg(2); and four Mg(3,3) atoms. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ca(1); two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); and one B(1) atom. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and one B(1) atom. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Ca(1)Mg12 cuboctahedra, and faces with three equivalent Mg(1)Ca2Mg10 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to six Mg(3,3) atoms.
CaMg14B crystallizes in the hexagonal P-6m2 space group. Ca(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form CaMg12 cuboctahedra that share corners with six equivalent Ca(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Ca2Mg10 cuboctahedra, faces with six equivalent Mg(1)Ca2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. All Ca(1)-Mg(1) bond lengths are 3.18 Å. All Ca(1)-Mg(3,3) bond lengths are 3.29 Å. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1); two equivalent Mg(4); four equivalent Mg(1); and four Mg(3,3) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Ca2Mg10 cuboctahedra, edges with two equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ca2Mg10 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.13 Å. There are two shorter (3.08 Å) and two longer (3.27 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3,3) bond lengths are 3.32 Å. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4); four equivalent Mg(2); and four Mg(3,3) atoms. Both Mg(2)-Mg(4) bond lengths are 3.21 Å. There are two shorter (3.11 Å) and two longer (3.25 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3,3) bond lengths are 3.05 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ca(1); two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); and one B(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.19 Å. There are two shorter (3.09 Å) and two longer (3.26 Å) Mg(3)-Mg(3,3) bond lengths. The Mg(3)-B(1) bond length is 2.99 Å. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and one B(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.19 Å. The Mg(3)-B(1) bond length is 2.99 Å. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Ca(1)Mg12 cuboctahedra, and faces with three equivalent Mg(1)Ca2Mg10 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to six Mg(3,3) atoms.