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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1286317
- Report Number(s):
- mp-707060
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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