Materials Data on NaNbCl6 by Materials Project
Abstract
NaNbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaNbCl6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.85–3.03 Å. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.30–2.51 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and 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 distorted T-shaped geometry to two equivalent Na1+ and 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 distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-28178
- 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; NaNbCl6; Cl-Na-Nb
- OSTI Identifier:
- 1202301
- DOI:
- https://doi.org/10.17188/1202301
Citation Formats
The Materials Project. Materials Data on NaNbCl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202301.
The Materials Project. Materials Data on NaNbCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1202301
The Materials Project. 2020.
"Materials Data on NaNbCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1202301. https://www.osti.gov/servlets/purl/1202301. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202301,
title = {Materials Data on NaNbCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaNbCl6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.85–3.03 Å. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.30–2.51 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and 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 distorted T-shaped geometry to two equivalent Na1+ and 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 distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1202301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}