Li5AuO4 is Ilmenite-like structured and crystallizes in the orthorhombic Fddd space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded to four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Au(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Au(1) atom to form a mixture of distorted corner and edge-sharing OLi5Au octahedra. The corner-sharing octahedral tilt angles range from 1-41°.
Li5AuO4 is Ilmenite-like structured and crystallizes in the orthorhombic Fddd space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Li(1)-O(1) bond lengths are 2.03 Å. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are two shorter (1.93 Å) and two longer (1.99 Å) Li(2)-O(1) bond lengths. In the third Li site, Li(3) is bonded to four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are two shorter (1.93 Å) and two longer (1.94 Å) Li(3)-O(1) bond lengths. Au(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Au(1)-O(1) bond lengths are 2.01 Å. O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Au(1) atom to form a mixture of distorted corner and edge-sharing OLi5Au octahedra. The corner-sharing octahedral tilt angles range from 1-41°.