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Title: Materials Data on AlTeCl7 by Materials Project

Abstract

AlTeCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two AlTeCl7 ribbons oriented in the (1, 0, 0) direction. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.06 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bondedmore » in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.11 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom.« less

Publication Date:
Other Number(s):
mp-571179
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; AlTeCl7; Al-Cl-Te
OSTI Identifier:
1276123
DOI:
10.17188/1276123

Citation Formats

The Materials Project. Materials Data on AlTeCl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276123.
The Materials Project. Materials Data on AlTeCl7 by Materials Project. United States. doi:10.17188/1276123.
The Materials Project. 2020. "Materials Data on AlTeCl7 by Materials Project". United States. doi:10.17188/1276123. https://www.osti.gov/servlets/purl/1276123. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276123,
title = {Materials Data on AlTeCl7 by Materials Project},
author = {The Materials Project},
abstractNote = {AlTeCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two AlTeCl7 ribbons oriented in the (1, 0, 0) direction. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.06 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.11 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom.},
doi = {10.17188/1276123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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