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Title: Materials Data on Zr14P9 by Materials Project

Abstract

Zr14P9 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are fifteen inequivalent Zr sites. In the first Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.76 Å. In the second Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.69–2.72 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.96 Å. In the fourth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.76 Å. In the fifth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.71–2.78 Å. In the sixth Zr site, Zr is bonded tomore » five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.63–2.74 Å. In the eighth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.67–2.73 Å. In the ninth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.67–2.75 Å. In the tenth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.56–2.82 Å. In the eleventh Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.80 Å. In the twelfth Zr site, Zr is bonded in a 3-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.64–3.16 Å. In the thirteenth Zr site, Zr is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.77 Å) and two longer (2.82 Å) Zr–P bond lengths. In the fourteenth Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.72–3.05 Å. In the fifteenth Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.71 Å. There are nine inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Zr atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Zr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the fifth P site, P is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing PZr7 pentagonal bipyramids. In the sixth P site, P is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing PZr7 pentagonal bipyramids. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the eighth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the ninth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.« less

Publication Date:
Other Number(s):
mp-647729
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; Zr14P9; P-Zr
OSTI Identifier:
1280739
DOI:
10.17188/1280739

Citation Formats

The Materials Project. Materials Data on Zr14P9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280739.
The Materials Project. Materials Data on Zr14P9 by Materials Project. United States. doi:10.17188/1280739.
The Materials Project. 2020. "Materials Data on Zr14P9 by Materials Project". United States. doi:10.17188/1280739. https://www.osti.gov/servlets/purl/1280739. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280739,
title = {Materials Data on Zr14P9 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr14P9 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are fifteen inequivalent Zr sites. In the first Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.76 Å. In the second Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.69–2.72 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.96 Å. In the fourth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.76 Å. In the fifth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.71–2.78 Å. In the sixth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.63–2.74 Å. In the eighth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.67–2.73 Å. In the ninth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.67–2.75 Å. In the tenth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.56–2.82 Å. In the eleventh Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.80 Å. In the twelfth Zr site, Zr is bonded in a 3-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.64–3.16 Å. In the thirteenth Zr site, Zr is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.77 Å) and two longer (2.82 Å) Zr–P bond lengths. In the fourteenth Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.72–3.05 Å. In the fifteenth Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.71 Å. There are nine inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Zr atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Zr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the fifth P site, P is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing PZr7 pentagonal bipyramids. In the sixth P site, P is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing PZr7 pentagonal bipyramids. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the eighth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the ninth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.},
doi = {10.17188/1280739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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