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Title: Materials Data on Ti(AlCl4)2 by Materials Project

Abstract

Ti(AlCl4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Ti(AlCl4)2 ribbons oriented in the (0, 0, 1) direction. Ti2+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are a spread of Ti–Cl bond distances ranging from 2.55–2.57 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one TiCl6 octahedra and an edgeedge with one TiCl6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.

Publication Date:
Other Number(s):
mp-574112
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti(AlCl4)2; Al-Cl-Ti
OSTI Identifier:
1276549
DOI:
10.17188/1276549

Citation Formats

The Materials Project. Materials Data on Ti(AlCl4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276549.
The Materials Project. Materials Data on Ti(AlCl4)2 by Materials Project. United States. doi:10.17188/1276549.
The Materials Project. 2020. "Materials Data on Ti(AlCl4)2 by Materials Project". United States. doi:10.17188/1276549. https://www.osti.gov/servlets/purl/1276549. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1276549,
title = {Materials Data on Ti(AlCl4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(AlCl4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Ti(AlCl4)2 ribbons oriented in the (0, 0, 1) direction. Ti2+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are a spread of Ti–Cl bond distances ranging from 2.55–2.57 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one TiCl6 octahedra and an edgeedge with one TiCl6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.},
doi = {10.17188/1276549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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