Sr4HfO6 crystallizes in the trigonal R-3c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Hf(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Sr(2), four equivalent Sr(1), and one Hf(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles range from 0-64°.
Sr4HfO6 crystallizes in the trigonal R-3c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are a spread of Sr(1)-O(1) bond distances ranging from 2.62-2.93 Å. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Sr(2)-O(1) bond lengths are 2.50 Å. Hf(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Hf(1)-O(1) bond lengths are 2.12 Å. O(1) is bonded to one Sr(2), four equivalent Sr(1), and one Hf(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles range from 0-64°.