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Title: Materials Data on Nb5P3 by Materials Project

Abstract

Nb5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.48–2.65 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.55–2.76 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.99 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.86 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.45–2.62 Å. In the sixth Nb site, Nb is bonded to five P atoms to form distorted edge-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.58 Å. In the seventh Nb site, Nb is bonded in a distortedmore » rectangular see-saw-like geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.71 Å. In the eighth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.50–2.69 Å. In the ninth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.91 Å. In the tenth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.87 Å. There are six inequivalent P sites. In the first P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the second P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms.« less

Publication Date:
Other Number(s):
mp-648999
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; Nb5P3; Nb-P
OSTI Identifier:
1280846
DOI:
https://doi.org/10.17188/1280846

Citation Formats

The Materials Project. Materials Data on Nb5P3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280846.
The Materials Project. Materials Data on Nb5P3 by Materials Project. United States. doi:https://doi.org/10.17188/1280846
The Materials Project. 2020. "Materials Data on Nb5P3 by Materials Project". United States. doi:https://doi.org/10.17188/1280846. https://www.osti.gov/servlets/purl/1280846. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280846,
title = {Materials Data on Nb5P3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.48–2.65 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.55–2.76 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.99 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.86 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.45–2.62 Å. In the sixth Nb site, Nb is bonded to five P atoms to form distorted edge-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.58 Å. In the seventh Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.71 Å. In the eighth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.50–2.69 Å. In the ninth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.91 Å. In the tenth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.87 Å. There are six inequivalent P sites. In the first P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the second P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms.},
doi = {10.17188/1280846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}