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Title: Materials Data on Nb2Tl3CuSe12 by Materials Project

Abstract

Nb2CuTl3Se12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.92 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.87 Å. Cu1+ is bonded to four Se+1.33- atoms to form CuSe4 tetrahedra that share edges with two NbSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.56 Å. There are three inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.60 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Tl–Se bond distances rangingmore » from 3.26–3.89 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.24–3.77 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.33- atom. The Se–Se bond length is 2.42 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to one Nb5+, one Cu1+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.52 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two equivalent Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 3.50 Å. In the fourth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Nb5+, one Cu1+, one Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and four Tl+1.67+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.41 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and one Se+1.33- atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and two Se+1.33- atoms. The Se–Se bond length is 3.37 Å. In the tenth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+ and three Tl+1.67+ atoms. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and three Tl+1.67+ atoms. In the twelfth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Tl+1.67+ and five Se+1.33- atoms. The Se–Se bond length is 3.17 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-570757
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; Nb2Tl3CuSe12; Cu-Nb-Se-Tl
OSTI Identifier:
1275891
DOI:
https://doi.org/10.17188/1275891

Citation Formats

The Materials Project. Materials Data on Nb2Tl3CuSe12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275891.
The Materials Project. Materials Data on Nb2Tl3CuSe12 by Materials Project. United States. doi:https://doi.org/10.17188/1275891
The Materials Project. 2020. "Materials Data on Nb2Tl3CuSe12 by Materials Project". United States. doi:https://doi.org/10.17188/1275891. https://www.osti.gov/servlets/purl/1275891. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275891,
title = {Materials Data on Nb2Tl3CuSe12 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2CuTl3Se12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.92 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.87 Å. Cu1+ is bonded to four Se+1.33- atoms to form CuSe4 tetrahedra that share edges with two NbSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.56 Å. There are three inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.60 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.89 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.24–3.77 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.33- atom. The Se–Se bond length is 2.42 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to one Nb5+, one Cu1+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.52 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two equivalent Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 3.50 Å. In the fourth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Nb5+, one Cu1+, one Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and four Tl+1.67+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.41 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and one Se+1.33- atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and two Se+1.33- atoms. The Se–Se bond length is 3.37 Å. In the tenth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+ and three Tl+1.67+ atoms. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and three Tl+1.67+ atoms. In the twelfth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Tl+1.67+ and five Se+1.33- atoms. The Se–Se bond length is 3.17 Å.},
doi = {10.17188/1275891},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}