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Title: Materials Data on Nb2P by Materials Project

Abstract

PNb2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first 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 2.59–2.98 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Nb–P bond lengths. In the third Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.67 Å) Nb–P bond lengths. 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 2.61–2.88 Å. In the fifth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.62 Å. In the sixth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are two shorter (2.61 Å) andmore » two longer (2.63 Å) Nb–P bond lengths. In the seventh Nb site, Nb is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.51 Å) and one longer (2.70 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.55 Å) Nb–P bond lengths. In the ninth Nb site, Nb is bonded in a distorted linear geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.66 Å. In the tenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Nb–P bond lengths are 2.66 Å. In the eleventh Nb site, Nb is bonded in a distorted T-shaped geometry to three P atoms. There are two shorter (2.65 Å) and one longer (2.76 Å) Nb–P bond lengths. In the twelfth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Nb–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. 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 a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-505064
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; Nb2P; Nb-P
OSTI Identifier:
1262224
DOI:
https://doi.org/10.17188/1262224

Citation Formats

The Materials Project. Materials Data on Nb2P by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262224.
The Materials Project. Materials Data on Nb2P by Materials Project. United States. doi:https://doi.org/10.17188/1262224
The Materials Project. 2020. "Materials Data on Nb2P by Materials Project". United States. doi:https://doi.org/10.17188/1262224. https://www.osti.gov/servlets/purl/1262224. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1262224,
title = {Materials Data on Nb2P by Materials Project},
author = {The Materials Project},
abstractNote = {PNb2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first 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 2.59–2.98 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Nb–P bond lengths. In the third Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.67 Å) Nb–P bond lengths. 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 2.61–2.88 Å. In the fifth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.62 Å. In the sixth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Nb–P bond lengths. In the seventh Nb site, Nb is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.51 Å) and one longer (2.70 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.55 Å) Nb–P bond lengths. In the ninth Nb site, Nb is bonded in a distorted linear geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.66 Å. In the tenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Nb–P bond lengths are 2.66 Å. In the eleventh Nb site, Nb is bonded in a distorted T-shaped geometry to three P atoms. There are two shorter (2.65 Å) and one longer (2.76 Å) Nb–P bond lengths. In the twelfth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Nb–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. 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 a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms.},
doi = {10.17188/1262224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}