Materials Data on CsSbH4O5 by Materials Project

Abstract

CsSbH4O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.23 Å. Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sb5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sb5+, and one H1+ atom.