Materials Data on Na2Fe2P2O8F by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654717· OSTI ID:1654717

Na2Fe2P2O8F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent NaO5F pentagonal pyramids, corners with three equivalent PO4 tetrahedra, corners with two equivalent FeO4F trigonal bipyramids, an edgeedge with one NaO5F pentagonal pyramid, an edgeedge with one PO4 tetrahedra, an edgeedge with one FeO4F trigonal bipyramid, and a faceface with one NaO5F pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.79 Å. The Na–F bond length is 2.46 Å. Fe+2.50+ is bonded to four O2- and one F1- atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent NaO5F pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one NaO5F pentagonal pyramid, and a faceface with one FeO4F trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. The Fe–F bond length is 2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5F pentagonal pyramids, corners with four equivalent FeO4F trigonal bipyramids, and an edgeedge with one NaO5F pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. F1- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Fe+2.50+ atoms.

• 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: 1654717
• Report Number(s): mp-1196373
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Na-O-P
Na2Fe2P2O8F
crystal structure