LiMg14B crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six Mg(1,1,1) and six equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with six equivalent Li(1)Mg12 cuboctahedra; edges with six Mg(1,1,1)Li2Mg10 cuboctahedra; edges with twelve equivalent Mg(3)LiMg10B cuboctahedra; faces with six Mg(1,1,1)Li2Mg10 cuboctahedra; faces with six equivalent Mg(3)LiMg10B cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with four Mg(1,1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LiMg10B cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four Mg(1,1)Li2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)LiMg10B cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4) and four equivalent Mg(3) atoms. In the third Mg site, Mg(1) is bonded to two equivalent Li(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with four Mg(1,1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LiMg10B cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four Mg(1,1)Li2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)LiMg10B cuboctahedra. In the fourth Mg site, Mg(1) is bonded to two equivalent Li(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with four Mg(1,1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LiMg10B cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four Mg(1,1)Li2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)LiMg10B cuboctahedra. In the fifth Mg site, Mg(3) is bonded to one Li(1); two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); and one B(1) atom to form distorted MgLiMg10B cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen equivalent Mg(3)LiMg10B cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four Mg(1,1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(3)LiMg10B cuboctahedra;  a faceface with one Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(1,1,1)Li2Mg10 cuboctahedra; and faces with six equivalent Mg(3)LiMg10B cuboctahedra. In the sixth Mg site, Mg(4) is bonded to three Mg(1,1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve equivalent Mg(3)LiMg10B cuboctahedra; edges with six Mg(1,1,1)Li2Mg10 cuboctahedra; edges with six equivalent Mg(3)LiMg10B cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Li(1)Mg12 cuboctahedra; faces with three Mg(1,1,1)Li2Mg10 cuboctahedra; and faces with six equivalent Mg(3)LiMg10B cuboctahedra. B(1) is bonded in a 6-coordinate geometry to six equivalent Mg(3) atoms.
LiMg14B crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six Mg(1,1,1) and six equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with six equivalent Li(1)Mg12 cuboctahedra; edges with six Mg(1,1,1)Li2Mg10 cuboctahedra; edges with twelve equivalent Mg(3)LiMg10B cuboctahedra; faces with six Mg(1,1,1)Li2Mg10 cuboctahedra; faces with six equivalent Mg(3)LiMg10B cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. All Li(1)-Mg(1,1,1) bond lengths are 3.11 Å. All Li(1)-Mg(3) bond lengths are 3.15 Å. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with four Mg(1,1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LiMg10B cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four Mg(1,1)Li2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)LiMg10B cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.09 Å. There are two shorter (3.09 Å) and two longer (3.13 Å) Mg(1)-Mg(1,1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.20 Å. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4) and four equivalent Mg(3) atoms. Both Mg(2)-Mg(4) bond lengths are 3.13 Å. All Mg(2)-Mg(3) bond lengths are 3.06 Å. In the third Mg site, Mg(1) is bonded to two equivalent Li(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with four Mg(1,1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LiMg10B cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four Mg(1,1)Li2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)LiMg10B cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.09 Å. There is one shorter (3.09 Å) and one longer (3.13 Å) Mg(1)-Mg(1) bond length. All Mg(1)-Mg(3) bond lengths are 3.20 Å. In the fourth Mg site, Mg(1) is bonded to two equivalent Li(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with four Mg(1,1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LiMg10B cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four Mg(1,1)Li2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)LiMg10B cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.09 Å. All Mg(1)-Mg(3) bond lengths are 3.20 Å. In the fifth Mg site, Mg(3) is bonded to one Li(1); two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); and one B(1) atom to form distorted MgLiMg10B cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen equivalent Mg(3)LiMg10B cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four Mg(1,1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(3)LiMg10B cuboctahedra;  a faceface with one Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(1,1,1)Li2Mg10 cuboctahedra; and faces with six equivalent Mg(3)LiMg10B cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.11 Å. There are two shorter (3.01 Å) and two longer (3.21 Å) Mg(3)-Mg(3) bond lengths. The Mg(3)-B(1) bond length is 3.00 Å. In the sixth Mg site, Mg(4) is bonded to three Mg(1,1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve equivalent Mg(3)LiMg10B cuboctahedra; edges with six Mg(1,1,1)Li2Mg10 cuboctahedra; edges with six equivalent Mg(3)LiMg10B cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Li(1)Mg12 cuboctahedra; faces with three Mg(1,1,1)Li2Mg10 cuboctahedra; and faces with six equivalent Mg(3)LiMg10B cuboctahedra. B(1) is bonded in a 6-coordinate geometry to six equivalent Mg(3) atoms.