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DOE OSTI2020

Materials Data on VN(OF)2 by Materials Project

V2NO4F3NF crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two monofluoroamine molecules and two V2NO4F3 clusters. In each V2NO4F3 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to three O2- and two F1- atoms to form distorted edge-sharing VO3F2 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.33 Å. There is one shorter (1.81 Å) and one longer (2.14 Å) V–F bond length. In the second V5+ site, V5+ is bonded to two O2- and two F1- atoms to form edge-sharing VO2F2 tetrahedra. There is one shorter (1.61 Å) and one longer (1.73 Å) V–O bond length. There is one shorter (1.77 Å) and one longer (1.88 Å) V–F bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one N1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VN(OF)2 by Materials Project

V2NO4F3NF crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two monofluoroamine molecules and two V2NO4F3 ribbons oriented in the (1, 0, 0) direction. In each V2NO4F3 ribbon, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.61–1.86 Å. There is one shorter (1.80 Å) and one longer (2.12 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.77–2.40 Å. There is one shorter (1.79 Å) and one longer (1.92 Å) V–F bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one N1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗