Materials Data on NaPH6NO4F by Materials Project
NaPH2O4FNH4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two ammonium molecules and one NaPH2O4F sheet oriented in the (0, 1, 0) direction. In the NaPH2O4F sheet, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share corners with four equivalent NaO5F octahedra, corners with three equivalent PO3F tetrahedra, and an edgeedge with one PO3F tetrahedra. The corner-sharing octahedra tilt angles range from 64–80°. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. The Na–F bond length is 2.48 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent NaO5F octahedra and an edgeedge with one NaO5F octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1697545
- Report Number(s):
- mp-1193739
- Country of Publication:
- United States
- Language:
- English
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