Materials Data on NbPCl10 by Materials Project
Abstract
NbCl6PCl4 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two NbCl6 clusters. In one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.40 Å. There are three 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 one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.38 Å) and two longer (2.39 Å) Nb–Cl bond lengths. There are three 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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-27787
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NbPCl10; Cl-Nb-P
- OSTI Identifier:
- 1201966
- DOI:
- https://doi.org/10.17188/1201966
Citation Formats
The Materials Project. Materials Data on NbPCl10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201966.
The Materials Project. Materials Data on NbPCl10 by Materials Project. United States. doi:https://doi.org/10.17188/1201966
The Materials Project. 2020.
"Materials Data on NbPCl10 by Materials Project". United States. doi:https://doi.org/10.17188/1201966. https://www.osti.gov/servlets/purl/1201966. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1201966,
title = {Materials Data on NbPCl10 by Materials Project},
author = {The Materials Project},
abstractNote = {NbCl6PCl4 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two NbCl6 clusters. In one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.40 Å. There are three 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 one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.38 Å) and two longer (2.39 Å) Nb–Cl bond lengths. There are three 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.},
doi = {10.17188/1201966},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}