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Title: Materials Data on Nb8PtSe20 by Materials Project

Abstract

Nb8PtSe20 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb8PtSe20 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent NbSe7 pentagonal bipyramids and edges with four NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.86 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nb–Se bond distances ranging from 2.67–2.83 Å. Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46more » Å) and two longer (2.47 Å) Pt–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.75+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+4.75+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms.« less

Publication Date:
Other Number(s):
mp-1192941
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; Nb8PtSe20; Nb-Pt-Se
OSTI Identifier:
1725036
DOI:
https://doi.org/10.17188/1725036

Citation Formats

The Materials Project. Materials Data on Nb8PtSe20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725036.
The Materials Project. Materials Data on Nb8PtSe20 by Materials Project. United States. doi:https://doi.org/10.17188/1725036
The Materials Project. 2020. "Materials Data on Nb8PtSe20 by Materials Project". United States. doi:https://doi.org/10.17188/1725036. https://www.osti.gov/servlets/purl/1725036. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1725036,
title = {Materials Data on Nb8PtSe20 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb8PtSe20 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb8PtSe20 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent NbSe7 pentagonal bipyramids and edges with four NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.86 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nb–Se bond distances ranging from 2.67–2.83 Å. Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pt–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.75+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+4.75+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms.},
doi = {10.17188/1725036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}