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Title: Materials Data on TePCl9 by Materials Project

Abstract

PCl4TeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of eight [pcl4]+1 molecules and two TeCl5 ribbons oriented in the (0, 1, 0) direction. In each TeCl5 ribbon, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.40–2.90 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.42–2.84 Å. There are eight 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 Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. Inmore » the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.« less

Publication Date:
Other Number(s):
mp-644827
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; TePCl9; Cl-P-Te
OSTI Identifier:
1280480
DOI:
https://doi.org/10.17188/1280480

Citation Formats

The Materials Project. Materials Data on TePCl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280480.
The Materials Project. Materials Data on TePCl9 by Materials Project. United States. doi:https://doi.org/10.17188/1280480
The Materials Project. 2020. "Materials Data on TePCl9 by Materials Project". United States. doi:https://doi.org/10.17188/1280480. https://www.osti.gov/servlets/purl/1280480. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280480,
title = {Materials Data on TePCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {PCl4TeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of eight [pcl4]+1 molecules and two TeCl5 ribbons oriented in the (0, 1, 0) direction. In each TeCl5 ribbon, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.40–2.90 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.42–2.84 Å. There are eight 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 Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to 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 bent 150 degrees geometry to two Te4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.},
doi = {10.17188/1280480},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}