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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbClF8 by Materials Project

NbClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two NbClF8 ribbons oriented in the (0, 1, 0) direction. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 1.89–2.03 Å. Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.20 Å) Cl–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Nb and one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCl4F by Materials Project

NbCl4F crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl4F cluster. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. In the second Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗