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Title: Materials Data on K2(CuTe)5 by Materials Project

Abstract

K2(CuTe)5 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.78 Å. There are three inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.60 Å) Cu–Te bond lengths. In the second Cu+1.60+ site, Cu+1.60+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.66 Å) Cu–Te bond lengths. In the third Cu+1.60+ site, Cu+1.60+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Cu+1.60+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Cu+1.60+ atoms.more » In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Cu+1.60+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28737
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; K2(CuTe)5; Cu-K-Te
OSTI Identifier:
1202801
DOI:
https://doi.org/10.17188/1202801

Citation Formats

The Materials Project. Materials Data on K2(CuTe)5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1202801.
The Materials Project. Materials Data on K2(CuTe)5 by Materials Project. United States. doi:https://doi.org/10.17188/1202801
The Materials Project. 2017. "Materials Data on K2(CuTe)5 by Materials Project". United States. doi:https://doi.org/10.17188/1202801. https://www.osti.gov/servlets/purl/1202801. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1202801,
title = {Materials Data on K2(CuTe)5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2(CuTe)5 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.78 Å. There are three inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.60 Å) Cu–Te bond lengths. In the second Cu+1.60+ site, Cu+1.60+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.66 Å) Cu–Te bond lengths. In the third Cu+1.60+ site, Cu+1.60+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Cu+1.60+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Cu+1.60+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Cu+1.60+ atoms.},
doi = {10.17188/1202801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}