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Title: Materials Data on ZrTe2Br5 by Materials Project

Abstract

ZrTeBr5Te crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tellurium molecules and two ZrTeBr5 ribbons oriented in the (0, 0, 1) direction. In each ZrTeBr5 ribbon, Zr3+ is bonded to six Br1- atoms to form edge-sharing ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.54–2.79 Å. Te1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both Te–Br bond lengths are 3.20 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one Te1+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Zr3+ atoms.

Publication Date:
Other Number(s):
mp-28671
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; ZrTe2Br5; Br-Te-Zr
OSTI Identifier:
1202749
DOI:
https://doi.org/10.17188/1202749

Citation Formats

The Materials Project. Materials Data on ZrTe2Br5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202749.
The Materials Project. Materials Data on ZrTe2Br5 by Materials Project. United States. doi:https://doi.org/10.17188/1202749
The Materials Project. 2020. "Materials Data on ZrTe2Br5 by Materials Project". United States. doi:https://doi.org/10.17188/1202749. https://www.osti.gov/servlets/purl/1202749. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202749,
title = {Materials Data on ZrTe2Br5 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrTeBr5Te crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tellurium molecules and two ZrTeBr5 ribbons oriented in the (0, 0, 1) direction. In each ZrTeBr5 ribbon, Zr3+ is bonded to six Br1- atoms to form edge-sharing ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.54–2.79 Å. Te1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both Te–Br bond lengths are 3.20 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one Te1+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Zr3+ atoms.},
doi = {10.17188/1202749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}