DOE OSTI2020
Cs4Sb2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.93 Å) and two longer (3.00 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.55 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.50 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.03 Å) Sb–O bond length. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sb3+ atoms.