Materials Data on Cs2Np2PO4F7 by Materials Project

Abstract

Cs2Np2PO4F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two O2- and six F1- atoms. There are one shorter (3.05 Å) and one longer (3.20 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.87–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- and six F1- atoms. There are one shorter (3.10 Å) and one longer (3.12 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.88–3.50 Å. There are two inequivalent Np4+ sites. In the first Np4+ site, Np4+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) Np–O bond lengths. There are a spread of Np–F bond distances ranging from 2.25–2.49 Å. In the second Np4+ site, Np4+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Np–O bond lengths. There are a spread of Np–F bond distances ranging from 2.17–2.42 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Np4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two Np4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Cs1+ and one Np4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms.