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Title: Materials Data on Nb4IrSe10 by Materials Project

Abstract

Nb4IrSe10 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4IrSe10 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.55–2.75 Å. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.50–2.79 Å. Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Ir–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.25+ and one Ir3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.25+ and one Ir3+ atom. In the thirdmore » Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.25+ and one Ir3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-675326
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; Nb4IrSe10; Ir-Nb-Se
OSTI Identifier:
1282662
DOI:
https://doi.org/10.17188/1282662

Citation Formats

The Materials Project. Materials Data on Nb4IrSe10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282662.
The Materials Project. Materials Data on Nb4IrSe10 by Materials Project. United States. doi:https://doi.org/10.17188/1282662
The Materials Project. 2020. "Materials Data on Nb4IrSe10 by Materials Project". United States. doi:https://doi.org/10.17188/1282662. https://www.osti.gov/servlets/purl/1282662. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1282662,
title = {Materials Data on Nb4IrSe10 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4IrSe10 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4IrSe10 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.55–2.75 Å. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.50–2.79 Å. Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Ir–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.25+ and one Ir3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.25+ and one Ir3+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.25+ and one Ir3+ atom.},
doi = {10.17188/1282662},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}