Li2Pt3B crystallizes in the cubic P4_332 space group. Li(1) is bonded to three equivalent Li(1) and nine equivalent Pt(1) atoms to form distorted LiLi3Pt9 cuboctahedra that share corners with fifteen equivalent Li(1)Li3Pt9 cuboctahedra, edges with three equivalent B(1)Pt6 octahedra, faces with ten equivalent Li(1)Li3Pt9 cuboctahedra, and faces with four equivalent B(1)Pt6 octahedra. Pt(1) is bonded in a 8-coordinate geometry to six equivalent Li(1) and two equivalent B(1) atoms. B(1) is bonded to six equivalent Pt(1) atoms to form distorted BPt6 octahedra that share corners with six equivalent B(1)Pt6 octahedra, edges with six equivalent Li(1)Li3Pt9 cuboctahedra, and faces with eight equivalent Li(1)Li3Pt9 cuboctahedra. The corner-sharing octahedral tilt angles are 32°.
Li2Pt3B crystallizes in the cubic P4_332 space group. Li(1) is bonded to three equivalent Li(1) and nine equivalent Pt(1) atoms to form distorted LiLi3Pt9 cuboctahedra that share corners with fifteen equivalent Li(1)Li3Pt9 cuboctahedra, edges with three equivalent B(1)Pt6 octahedra, faces with ten equivalent Li(1)Li3Pt9 cuboctahedra, and faces with four equivalent B(1)Pt6 octahedra. All Li(1)-Li(1) bond lengths are 2.60 Å. There are a spread of Li(1)-Pt(1) bond distances ranging from 2.76-2.84 Å. Pt(1) is bonded in a 8-coordinate geometry to six equivalent Li(1) and two equivalent B(1) atoms. Both Pt(1)-B(1) bond lengths are 2.16 Å. B(1) is bonded to six equivalent Pt(1) atoms to form distorted BPt6 octahedra that share corners with six equivalent B(1)Pt6 octahedra, edges with six equivalent Li(1)Li3Pt9 cuboctahedra, and faces with eight equivalent Li(1)Li3Pt9 cuboctahedra. The corner-sharing octahedral tilt angles are 32°.