Materials Data on MoCl3 by Materials Project
Abstract
MoCl3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MoCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.50 Å. In the second Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-568394
- 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; MoCl3; Cl-Mo
- OSTI Identifier:
- 1274405
- DOI:
- https://doi.org/10.17188/1274405
Citation Formats
The Materials Project. Materials Data on MoCl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274405.
The Materials Project. Materials Data on MoCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1274405
The Materials Project. 2020.
"Materials Data on MoCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1274405. https://www.osti.gov/servlets/purl/1274405. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274405,
title = {Materials Data on MoCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {MoCl3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MoCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.50 Å. In the second Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo3+ atoms.},
doi = {10.17188/1274405},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}