LiFeAs crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to three equivalent Li(2), three equivalent Fe(1), one As(1), and four equivalent As(2) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to three equivalent Li(1), one Fe(1), one Fe(3), three equivalent Fe(2), three equivalent As(1), and three equivalent As(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to two equivalent Li(2), six equivalent Li(1), and six equivalent As(2) atoms. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to three equivalent Li(2), one As(2), and four equivalent As(1) atoms. In the third Fe site, Fe(3) is bonded in a distorted body-centered cubic geometry to two equivalent Li(2) and six equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Fe(3), and four equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 11-coordinate geometry to three equivalent Li(2), four equivalent Li(1), one Fe(2), and three equivalent Fe(1) atoms.
LiFeAs crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to three equivalent Li(2), three equivalent Fe(1), one As(1), and four equivalent As(2) atoms. All Li(1)-Li(2) bond lengths are 2.59 Å. All Li(1)-Fe(1) bond lengths are 2.77 Å. The Li(1)-As(1) bond length is 2.60 Å. There are three shorter (2.37 Å) and one longer (2.66 Å) Li(1)-As(2) bond length. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to three equivalent Li(1), one Fe(1), one Fe(3), three equivalent Fe(2), three equivalent As(1), and three equivalent As(2) atoms. The Li(2)-Fe(1) bond length is 2.57 Å. The Li(2)-Fe(3) bond length is 2.61 Å. All Li(2)-Fe(2) bond lengths are 2.66 Å. All Li(2)-As(1) bond lengths are 2.79 Å. All Li(2)-As(2) bond lengths are 2.73 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to two equivalent Li(2), six equivalent Li(1), and six equivalent As(2) atoms. All Fe(1)-As(2) bond lengths are 2.63 Å. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to three equivalent Li(2), one As(2), and four equivalent As(1) atoms. The Fe(2)-As(2) bond length is 2.63 Å. There are three shorter (2.36 Å) and one longer (2.48 Å) Fe(2)-As(1) bond length. In the third Fe site, Fe(3) is bonded in a distorted body-centered cubic geometry to two equivalent Li(2) and six equivalent As(1) atoms. All Fe(3)-As(1) bond lengths are 2.60 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Fe(3), and four equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 11-coordinate geometry to three equivalent Li(2), four equivalent Li(1), one Fe(2), and three equivalent Fe(1) atoms.