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(1,2); 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(1,2); 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(1,2); 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(1,2); and four equivalent Si(1) atoms. Zn(1,2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Li(4), and three equivalent Si(1) 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(1,2) 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(1,2) 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(1,2); one Si(2); and three equivalent Si(1) atoms. The Li(1)-Li(4) bond length is 2.75 Å. All Li(1)-Li(3) bond lengths are 2.78 Å. All Li(1)-Zn(1,2) bond lengths are 2.78 Å. The Li(1)-Si(2) bond length is 2.74 Å. All Li(1)-Si(1) bond lengths are 2.78 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(1,2); and four equivalent Si(2) atoms. The Li(2)-Li(3) bond length is 2.75 Å. All Li(2)-Li(2) bond lengths are 2.77 Å. All Li(2)-Zn(1,2) bond lengths are 2.78 Å. There is one shorter (2.74 Å) and three longer (2.78 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(1,2); one Si(1); and three equivalent Si(2) atoms. All Li(3)-Zn(1,2) bond lengths are 2.78 Å. The Li(3)-Si(1) bond length is 2.74 Å. All Li(3)-Si(2) bond lengths are 2.78 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(1,2); and four equivalent Si(1) atoms. All Li(4)-Li(4) bond lengths are 2.78 Å. All Li(4)-Zn(1,2) bond lengths are 2.78 Å. There is one shorter (2.74 Å) and three longer (2.78 Å) Li(4)-Si(1) bond lengths. Zn(1,2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Li(4), and three equivalent Si(1) atoms. All Zn(1,2)-Si(1) bond lengths are 2.42 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(1,2) 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(1,2) atoms. All Si(2)-Zn(1,2) bond lengths are 2.42 Å.