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Title: Materials Data on K(Zr3Te4)4 by Materials Project

Abstract

K(Zr3Te4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are two shorter (3.73 Å) and four longer (3.74 Å) K–Te bond lengths. There are six inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the second Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.02 Å. In the third Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.03 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedramore » tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the fifth Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the sixth Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the seventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eighth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1224116
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; K(Zr3Te4)4; K-Te-Zr
OSTI Identifier:
1711299
DOI:
https://doi.org/10.17188/1711299

Citation Formats

The Materials Project. Materials Data on K(Zr3Te4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711299.
The Materials Project. Materials Data on K(Zr3Te4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1711299
The Materials Project. 2020. "Materials Data on K(Zr3Te4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1711299. https://www.osti.gov/servlets/purl/1711299. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711299,
title = {Materials Data on K(Zr3Te4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K(Zr3Te4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are two shorter (3.73 Å) and four longer (3.74 Å) K–Te bond lengths. There are six inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the second Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.02 Å. In the third Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.03 Å. In the fourth Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the fifth Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the sixth Zr+2.58+ site, Zr+2.58+ 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 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the seventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eighth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.},
doi = {10.17188/1711299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}