LiBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent B(1) and six equivalent Si(1) atoms to form a mixture of distorted corner and face-sharing LiSi6B4 tetrahedra. B(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Si(1) atoms. Si(1) is bonded in a distorted q6 geometry to six equivalent Li(1) and four equivalent B(1) atoms.
LiBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent B(1) and six equivalent Si(1) atoms to form a mixture of distorted corner and face-sharing LiSi6B4 tetrahedra. All Li(1)-B(1) bond lengths are 2.17 Å. All Li(1)-Si(1) bond lengths are 2.50 Å. B(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Si(1) atoms. All B(1)-Si(1) bond lengths are 2.17 Å. Si(1) is bonded in a distorted q6 geometry to six equivalent Li(1) and four equivalent B(1) atoms.