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Title: Materials Data on Zr5Te6 by Materials Project

Abstract

Zr5Te6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Zr–Te bond distances ranging from 2.85–3.06 Å. In the third Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are three shorter (2.93 Å) and three longer (2.98 Å) Zr–Te bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Zr–Te bond lengths are 3.01 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- ismore » bonded in a distorted pentagonal planar geometry to five Zr+2.40+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms.« less

Publication Date:
Other Number(s):
mp-29957
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; Zr5Te6; Te-Zr
OSTI Identifier:
1204388
DOI:
https://doi.org/10.17188/1204388

Citation Formats

The Materials Project. Materials Data on Zr5Te6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204388.
The Materials Project. Materials Data on Zr5Te6 by Materials Project. United States. doi:https://doi.org/10.17188/1204388
The Materials Project. 2020. "Materials Data on Zr5Te6 by Materials Project". United States. doi:https://doi.org/10.17188/1204388. https://www.osti.gov/servlets/purl/1204388. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204388,
title = {Materials Data on Zr5Te6 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5Te6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Zr–Te bond distances ranging from 2.85–3.06 Å. In the third Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are three shorter (2.93 Å) and three longer (2.98 Å) Zr–Te bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Zr–Te bond lengths are 3.01 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted pentagonal planar geometry to five Zr+2.40+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms.},
doi = {10.17188/1204388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}