Materials Data on Cs2PH4Se3O2 by Materials Project

Abstract

Cs2PH4Se3O2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four H1+, four equivalent Se2-, and two equivalent O2- atoms. There are two shorter (3.30 Å) and two longer (3.44 Å) Cs–H bond lengths. There are two shorter (3.77 Å) and two longer (3.90 Å) Cs–Se bond lengths. Both Cs–O bond lengths are 3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.10 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.18 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.24 Å) P–Se bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P4+ atom. O2- is bonded in a water-like geometry to three Cs1+ and two H1+ atoms.