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Title: Materials Data on Zr2TeBr12 by Materials Project

Abstract

Zr2TeBr12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Zr2TeBr12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share an edgeedge with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.50–2.84 Å. In the second Zr4+ site, Zr4+ is bonded to six Br1- atoms to form distorted ZrBr6 octahedra that share a cornercorner with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Br bond distances ranging from 2.50–2.88 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a cornercorner with one ZrBr6 octahedra and an edgeedge with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Te–Br bond distances ranging from 2.52–3.24 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the secondmore » Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28672
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; Zr2TeBr12; Br-Te-Zr
OSTI Identifier:
1202750
DOI:
https://doi.org/10.17188/1202750

Citation Formats

The Materials Project. Materials Data on Zr2TeBr12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202750.
The Materials Project. Materials Data on Zr2TeBr12 by Materials Project. United States. doi:https://doi.org/10.17188/1202750
The Materials Project. 2020. "Materials Data on Zr2TeBr12 by Materials Project". United States. doi:https://doi.org/10.17188/1202750. https://www.osti.gov/servlets/purl/1202750. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1202750,
title = {Materials Data on Zr2TeBr12 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2TeBr12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Zr2TeBr12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share an edgeedge with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.50–2.84 Å. In the second Zr4+ site, Zr4+ is bonded to six Br1- atoms to form distorted ZrBr6 octahedra that share a cornercorner with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Br bond distances ranging from 2.50–2.88 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a cornercorner with one ZrBr6 octahedra and an edgeedge with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Te–Br bond distances ranging from 2.52–3.24 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom.},
doi = {10.17188/1202750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}