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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V2F9 by Materials Project

V2F9 crystallizes in the trigonal P3c1 space group. The structure is zero-dimensional and consists of two V2F9 clusters. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There is three shorter (1.76 Å) and three longer (2.11 Å) V–F bond length. In the second V+4.50+ site, V+4.50+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.74 Å) and three longer (1.93 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the second F1- site, F1- is bonded in an L-shaped geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2F9 by Materials Project

V2F9 crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of two V2F9 clusters. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There is three shorter (1.75 Å) and three longer (2.01 Å) V–F bond length. In the second V+4.50+ site, V+4.50+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There is three shorter (1.75 Å) and three longer (2.00 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the second F1- site, F1- is bonded in an L-shaped geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2C12(NF3)3 by Materials Project

V2F9(C4N)3 is Sodium arsenide structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of six C4N clusters and two V2F9 clusters. In each C4N cluster, there are four inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.70 Å. In the second C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.46 Å. In the third C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.53 Å. In the fourth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.54 Å. N3- is bonded in a 3-coordinate geometry to four C+0.67+ atoms. In each V2F9 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.78–2.05 Å. In the second V5+ site, V5+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.78–2.05 Å. There are nine 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 single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the seventh F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms. In the eighth F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗