Materials Data on Ti7Cl16 by Materials Project
Abstract
Ti7Cl16 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.45 Å) and four longer (2.52 Å) Ti–Cl bond lengths. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.66 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.67 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti+2.29+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ti+2.29+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ti+2.29+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-540671
- 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; Ti7Cl16; Cl-Ti
- OSTI Identifier:
- 1264661
- DOI:
- https://doi.org/10.17188/1264661
Citation Formats
The Materials Project. Materials Data on Ti7Cl16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264661.
The Materials Project. Materials Data on Ti7Cl16 by Materials Project. United States. doi:https://doi.org/10.17188/1264661
The Materials Project. 2020.
"Materials Data on Ti7Cl16 by Materials Project". United States. doi:https://doi.org/10.17188/1264661. https://www.osti.gov/servlets/purl/1264661. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1264661,
title = {Materials Data on Ti7Cl16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti7Cl16 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.45 Å) and four longer (2.52 Å) Ti–Cl bond lengths. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.66 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.67 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti+2.29+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ti+2.29+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ti+2.29+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms.},
doi = {10.17188/1264661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}