LiSi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Si(2) and eight equivalent Si(1) atoms to form LiSi12 cuboctahedra that share corners with four equivalent Li(1)Si12 cuboctahedra, edges with eight equivalent Li(1)Si12 cuboctahedra, edges with sixteen equivalent Si(1)Li4Si8 cuboctahedra, faces with four equivalent Li(1)Si12 cuboctahedra, and faces with eight equivalent Si(1)Li4Si8 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to four equivalent Li(1), four equivalent Si(1), and four equivalent Si(2) atoms to form distorted SiLi4Si8 cuboctahedra that share corners with twelve equivalent Si(1)Li4Si8 cuboctahedra, edges with eight equivalent Li(1)Si12 cuboctahedra, edges with eight equivalent Si(1)Li4Si8 cuboctahedra, faces with four equivalent Li(1)Si12 cuboctahedra, and faces with ten equivalent Si(1)Li4Si8 cuboctahedra. In the second Si site, Si(2) is bonded in a square co-planar geometry to four equivalent Li(1) and eight equivalent Si(1) atoms.
LiSi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Si(2) and eight equivalent Si(1) atoms to form LiSi12 cuboctahedra that share corners with four equivalent Li(1)Si12 cuboctahedra, edges with eight equivalent Li(1)Si12 cuboctahedra, edges with sixteen equivalent Si(1)Li4Si8 cuboctahedra, faces with four equivalent Li(1)Si12 cuboctahedra, and faces with eight equivalent Si(1)Li4Si8 cuboctahedra. All Li(1)-Si(2) bond lengths are 2.65 Å. All Li(1)-Si(1) bond lengths are 2.75 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to four equivalent Li(1), four equivalent Si(1), and four equivalent Si(2) atoms to form distorted SiLi4Si8 cuboctahedra that share corners with twelve equivalent Si(1)Li4Si8 cuboctahedra, edges with eight equivalent Li(1)Si12 cuboctahedra, edges with eight equivalent Si(1)Li4Si8 cuboctahedra, faces with four equivalent Li(1)Si12 cuboctahedra, and faces with ten equivalent Si(1)Li4Si8 cuboctahedra. All Si(1)-Si(1) bond lengths are 2.65 Å. All Si(1)-Si(2) bond lengths are 2.75 Å. In the second Si site, Si(2) is bonded in a square co-planar geometry to four equivalent Li(1) and eight equivalent Si(1) atoms.