Materials Data on RbNb3CuCl9 by Materials Project
RbNb3CuCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one RbNb3CuCl9 ribbon oriented in the (1, 2, 1) direction. Rb1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.70 Å) Rb–Cl bond lengths. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a 2-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. The Nb–Nb bond length is 1.90 Å. There are a spread of Nb–Cl bond distances ranging from 2.16–2.44 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.05–2.65 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded in a 1-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 1.93–2.48 Å. Cu1+ is bonded in a distorted single-bond geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.08–3.04 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb+2.33+, one Cu1+, and two Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.72 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Rb1+ and one Nb+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ and one Cl1- atom. The Cl–Cl bond length is 2.12 Å. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Nb+2.33+, one Cu1+, and two Cl1- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb+2.33+ and one Cl1- atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to two Nb+2.33+ 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:
- 1275227
- Report Number(s):
- mp-569710
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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