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Title: Materials Data on Zr2P by Materials Project

Abstract

Zr2P crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are thirteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.69 Å) and one longer (2.90 Å) Zr–P bond lengths. In the second 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 2.74–3.07 Å. In the third Zr site, Zr is bonded in a rectangular see-saw-like geometry to four P atoms. There are two shorter (2.76 Å) and two longer (2.80 Å) Zr–P bond lengths. In the fourth Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.71 Å. In the fifth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Zr–P bond lengths are 2.81 Å. In the sixth Zr site, Zr is bonded in a T-shaped geometry to three P atoms. There are two shorter (2.78 Å) and one longer (2.89 Å) Zr–P bond lengths. In the seventh Zr site, Zr is bonded in a 4-coordinatemore » geometry to four equivalent P atoms. All Zr–P bond lengths are 2.82 Å. In the eighth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. Both Zr–P bond lengths are 2.91 Å. In the ninth Zr site, Zr is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.67 Å) and two longer (2.78 Å) Zr–P bond lengths. In the tenth Zr site, Zr is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.93 Å) Zr–P bond lengths. In the eleventh Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.60–2.72 Å. In the twelfth Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.62–2.75 Å. In the thirteenth 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 2.72–3.09 Å. There are five 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 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded to seven Zr atoms to form a mixture of distorted corner and edge-sharing PZr7 pentagonal bipyramids. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28511
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; Zr2P; P-Zr
OSTI Identifier:
1202604
DOI:
https://doi.org/10.17188/1202604

Citation Formats

The Materials Project. Materials Data on Zr2P by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202604.
The Materials Project. Materials Data on Zr2P by Materials Project. United States. doi:https://doi.org/10.17188/1202604
The Materials Project. 2020. "Materials Data on Zr2P by Materials Project". United States. doi:https://doi.org/10.17188/1202604. https://www.osti.gov/servlets/purl/1202604. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1202604,
title = {Materials Data on Zr2P by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2P crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are thirteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.69 Å) and one longer (2.90 Å) Zr–P bond lengths. In the second 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 2.74–3.07 Å. In the third Zr site, Zr is bonded in a rectangular see-saw-like geometry to four P atoms. There are two shorter (2.76 Å) and two longer (2.80 Å) Zr–P bond lengths. In the fourth Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.71 Å. In the fifth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Zr–P bond lengths are 2.81 Å. In the sixth Zr site, Zr is bonded in a T-shaped geometry to three P atoms. There are two shorter (2.78 Å) and one longer (2.89 Å) Zr–P bond lengths. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent P atoms. All Zr–P bond lengths are 2.82 Å. In the eighth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. Both Zr–P bond lengths are 2.91 Å. In the ninth Zr site, Zr is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.67 Å) and two longer (2.78 Å) Zr–P bond lengths. In the tenth Zr site, Zr is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.93 Å) Zr–P bond lengths. In the eleventh Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.60–2.72 Å. In the twelfth Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.62–2.75 Å. In the thirteenth 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 2.72–3.09 Å. There are five 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 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded to seven Zr atoms to form a mixture of distorted corner and edge-sharing PZr7 pentagonal bipyramids. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.},
doi = {10.17188/1202604},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}