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Title: Materials Data on Nb3Se12I by Materials Project

Abstract

(NbSe4)3I crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.76 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.75 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.79 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one Se1- atom. The Se–Se bond length is 2.37 Å. In themore » fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+, one Se1-, and two equivalent I1- atoms. There are one shorter (3.93 Å) and one longer (4.15 Å) Se–I bond lengths. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.41 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.« less

Publication Date:
Other Number(s):
mp-567252
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; Nb3Se12I; I-Nb-Se
OSTI Identifier:
1273773
DOI:
https://doi.org/10.17188/1273773

Citation Formats

The Materials Project. Materials Data on Nb3Se12I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273773.
The Materials Project. Materials Data on Nb3Se12I by Materials Project. United States. doi:https://doi.org/10.17188/1273773
The Materials Project. 2020. "Materials Data on Nb3Se12I by Materials Project". United States. doi:https://doi.org/10.17188/1273773. https://www.osti.gov/servlets/purl/1273773. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1273773,
title = {Materials Data on Nb3Se12I by Materials Project},
author = {The Materials Project},
abstractNote = {(NbSe4)3I crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.76 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.75 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.79 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one Se1- atom. The Se–Se bond length is 2.37 Å. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+, one Se1-, and two equivalent I1- atoms. There are one shorter (3.93 Å) and one longer (4.15 Å) Se–I bond lengths. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.41 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.},
doi = {10.17188/1273773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}