Materials Data on CsPH4(NO)2 by Materials Project
CsPH4(NO)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight H1+ and six equivalent O2- atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.40 Å. There are a spread of Cs–O bond distances ranging from 3.15–3.25 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent O2- atoms. Both P–N bond lengths are 1.70 Å. Both P–O bond lengths are 1.52 Å. N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom.