Li2ZnSi crystallizes in the trigonal P-3m1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 11-coordinate geometry to one Li(4), three equivalent Li(3), three equivalent Zn(1), one Si(2), and three equivalent Si(1) atoms. In the second Li site, Li(2) is bonded in a 11-coordinate geometry to one Li(3), three equivalent Li(2), three equivalent Zn(2), and four equivalent Si(2) atoms. In the third Li site, Li(3) is bonded in a 11-coordinate geometry to one Li(2), three equivalent Li(1), three equivalent Zn(2), one Si(1), and three equivalent Si(2) atoms. In the fourth Li site, Li(4) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(4), three equivalent Zn(1), and four equivalent Si(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Li(4), and three equivalent Si(1) atoms. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Li(2), three equivalent Li(3), and three equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 11-coordinate geometry to one Li(3), three equivalent Li(1), four equivalent Li(4), and three equivalent Zn(1) atoms. In the second Si site, Si(2) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(3), four equivalent Li(2), and three equivalent Zn(2) atoms.
Li2ZnSi crystallizes in the trigonal P-3m1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 11-coordinate geometry to one Li(4), three equivalent Li(3), three equivalent Zn(1), one Si(2), and three equivalent Si(1) atoms. The Li(1)-Li(4) bond length is 2.71 Å. All Li(1)-Li(3) bond lengths are 2.79 Å. All Li(1)-Zn(1) bond lengths are 2.78 Å. The Li(1)-Si(2) bond length is 2.71 Å. All Li(1)-Si(1) bond lengths are 2.80 Å. In the second Li site, Li(2) is bonded in a 11-coordinate geometry to one Li(3), three equivalent Li(2), three equivalent Zn(2), and four equivalent Si(2) atoms. The Li(2)-Li(3) bond length is 2.72 Å. All Li(2)-Li(2) bond lengths are 2.78 Å. All Li(2)-Zn(2) bond lengths are 2.78 Å. There is one shorter (2.69 Å) and three longer (2.80 Å) Li(2)-Si(2) bond lengths. In the third Li site, Li(3) is bonded in a 11-coordinate geometry to one Li(2), three equivalent Li(1), three equivalent Zn(2), one Si(1), and three equivalent Si(2) atoms. All Li(3)-Zn(2) bond lengths are 2.81 Å. The Li(3)-Si(1) bond length is 2.72 Å. All Li(3)-Si(2) bond lengths are 2.79 Å. In the fourth Li site, Li(4) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(4), three equivalent Zn(1), and four equivalent Si(1) atoms. All Li(4)-Li(4) bond lengths are 2.81 Å. All Li(4)-Zn(1) bond lengths are 2.81 Å. There is one shorter (2.73 Å) and three longer (2.79 Å) Li(4)-Si(1) bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Li(4), and three equivalent Si(1) atoms. All Zn(1)-Si(1) bond lengths are 2.44 Å. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Li(2), three equivalent Li(3), and three equivalent Si(2) atoms. All Zn(2)-Si(2) bond lengths are 2.44 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 11-coordinate geometry to one Li(3), three equivalent Li(1), four equivalent Li(4), and three equivalent Zn(1) atoms. In the second Si site, Si(2) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(3), four equivalent Li(2), and three equivalent Zn(2) atoms.