LiFeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1) and five equivalent As(1) atoms. Fe(1) is bonded to four equivalent Li(1), four equivalent Fe(1), and four equivalent As(1) atoms to form a mixture of distorted corner and face-sharing FeLi4Fe4As4 cuboctahedra. As(1) is bonded in a 9-coordinate geometry to five equivalent Li(1) and four equivalent Fe(1) atoms.
LiFeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1) and five equivalent As(1) atoms. All Li(1)-Fe(1) bond lengths are 2.91 Å. All Li(1)-As(1) bond lengths are 2.67 Å. Fe(1) is bonded to four equivalent Li(1), four equivalent Fe(1), and four equivalent As(1) atoms to form a mixture of distorted corner and face-sharing FeLi4Fe4As4 cuboctahedra. All Fe(1)-Fe(1) bond lengths are 2.60 Å. All Fe(1)-As(1) bond lengths are 2.47 Å. As(1) is bonded in a 9-coordinate geometry to five equivalent Li(1) and four equivalent Fe(1) atoms.