Materials Data on NaVH2(OF2)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1708453· OSTI ID:1708453

NaVH2(OF2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded to one O2- and five F1- atoms to form corner-sharing NaOF5 octahedra. The corner-sharing octahedral tilt angles are 62°. The Na–O bond length is 2.40 Å. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.60 Å. There are a spread of V–F bond distances ranging from 1.83–1.89 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one V5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one V5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one V5+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V5+ 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: 1708453
• Report Number(s): mp-1195646
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-Na-O-V
NaVH2(OF2)2
crystal structure