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Title: Materials Data on Nb4CuSe8 by Materials Project

Abstract

Nb4CuSe8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4CuSe8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.75+ sites. In the first Nb+3.75+ site, Nb+3.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent CuSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Nb–Se bond distances ranging from 2.61–2.65 Å. In the second Nb+3.75+ site, Nb+3.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent CuSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Nb–Se bond distances ranging from 2.60–2.66 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids, edges with two equivalent CuSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.58–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- ismore » bonded to three Nb+3.75+ and one Cu1+ atom to form distorted corner-sharing SeNb3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+3.75+ and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb+3.75+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+3.75+ atoms.« less

Publication Date:
Other Number(s):
mp-1220460
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; Nb4CuSe8; Cu-Nb-Se
OSTI Identifier:
1656175
DOI:
https://doi.org/10.17188/1656175

Citation Formats

The Materials Project. Materials Data on Nb4CuSe8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656175.
The Materials Project. Materials Data on Nb4CuSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1656175
The Materials Project. 2020. "Materials Data on Nb4CuSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1656175. https://www.osti.gov/servlets/purl/1656175. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1656175,
title = {Materials Data on Nb4CuSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4CuSe8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4CuSe8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.75+ sites. In the first Nb+3.75+ site, Nb+3.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent CuSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Nb–Se bond distances ranging from 2.61–2.65 Å. In the second Nb+3.75+ site, Nb+3.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent CuSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Nb–Se bond distances ranging from 2.60–2.66 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids, edges with two equivalent CuSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.58–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nb+3.75+ and one Cu1+ atom to form distorted corner-sharing SeNb3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+3.75+ and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb+3.75+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+3.75+ atoms.},
doi = {10.17188/1656175},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}