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Title: Materials Data on Nb3AgTe4 by Materials Project

Abstract

Nb3AgTe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Nb–Te bond distances ranging from 2.76–3.13 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.76–3.12 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Nb–Te bond distances ranging from 2.86–3.03 Å. Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. Both Ag–Ag bond lengths are 2.45 Å. There are two shorter (3.02 Å) and two longer (3.04 Å) Ag–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Nb+2.33+ atoms. In the second Te2- site, Te2- is bondedmore » in a 6-coordinate geometry to four Nb+2.33+ and two equivalent Ag1+ atoms. In the third Te2- site, Te2- is bonded to four Nb+2.33+ atoms to form a mixture of distorted edge and corner-sharing TeNb4 trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Nb+2.33+ and two equivalent Ag1+ atoms.« less

Publication Date:
Other Number(s):
mp-1189406
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; Nb3AgTe4; Ag-Nb-Te
OSTI Identifier:
1662645
DOI:
https://doi.org/10.17188/1662645

Citation Formats

The Materials Project. Materials Data on Nb3AgTe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662645.
The Materials Project. Materials Data on Nb3AgTe4 by Materials Project. United States. doi:https://doi.org/10.17188/1662645
The Materials Project. 2019. "Materials Data on Nb3AgTe4 by Materials Project". United States. doi:https://doi.org/10.17188/1662645. https://www.osti.gov/servlets/purl/1662645. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1662645,
title = {Materials Data on Nb3AgTe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3AgTe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Nb–Te bond distances ranging from 2.76–3.13 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.76–3.12 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Nb–Te bond distances ranging from 2.86–3.03 Å. Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. Both Ag–Ag bond lengths are 2.45 Å. There are two shorter (3.02 Å) and two longer (3.04 Å) Ag–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Nb+2.33+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Nb+2.33+ and two equivalent Ag1+ atoms. In the third Te2- site, Te2- is bonded to four Nb+2.33+ atoms to form a mixture of distorted edge and corner-sharing TeNb4 trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Nb+2.33+ and two equivalent Ag1+ atoms.},
doi = {10.17188/1662645},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}