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DOE OSTI2020

Materials Data on Cs3H12N4F3 by Materials Project

Cs3N4H12F3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four equivalent N3-, twelve equivalent H1+, and four equivalent F1- atoms. All Cs–N bond lengths are 3.46 Å. There are a spread of Cs–H bond distances ranging from 3.07–3.32 Å. All Cs–F bond lengths are 3.21 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Cs1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one N3- atom. F1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsH4NF2 by Materials Project

CsNH4F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.10–3.24 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.04 Å) and three longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.58 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗