Materials Data on LiW6CCl18 by Materials Project
Abstract
LiW6CCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent WCCl5 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–Cl bond lengths are 2.78 Å. W+3.50+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one LiCl6 octahedra, corners with two equivalent WCCl5 octahedra, edges with two equivalent WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. The W–C bond length is 2.16 Å. There are a spread of W–Cl bond distances ranging from 2.39–2.46 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one W+3.50+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-571612
- 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; LiW6CCl18; C-Cl-Li-W
- OSTI Identifier:
- 1276352
- DOI:
- https://doi.org/10.17188/1276352
Citation Formats
The Materials Project. Materials Data on LiW6CCl18 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1276352.
The Materials Project. Materials Data on LiW6CCl18 by Materials Project. United States. doi:https://doi.org/10.17188/1276352
The Materials Project. 2020.
"Materials Data on LiW6CCl18 by Materials Project". United States. doi:https://doi.org/10.17188/1276352. https://www.osti.gov/servlets/purl/1276352. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276352,
title = {Materials Data on LiW6CCl18 by Materials Project},
author = {The Materials Project},
abstractNote = {LiW6CCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent WCCl5 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–Cl bond lengths are 2.78 Å. W+3.50+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one LiCl6 octahedra, corners with two equivalent WCCl5 octahedra, edges with two equivalent WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. The W–C bond length is 2.16 Å. There are a spread of W–Cl bond distances ranging from 2.39–2.46 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one W+3.50+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms.},
doi = {10.17188/1276352},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}