Materials Data on Cs4HfO4 by Materials Project
Cs4HfO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.13 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent HfO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.93–3.01 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.25 Å. Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Hf–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom.