Materials Data on Cs4P2Se9 by Materials Project
Cs4P2Se9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.15 Å. P4+ is bonded in a tetrahedral geometry to four Se+1.33- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.37 Å. There are five inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to five Cs1+ and one P4+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Se+1.33- atoms. Both Se–Se bond lengths are 2.38 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Cs1+, one P4+, and one Se+1.33- atom.