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Title: Materials Data on Hf2P by Materials Project

Abstract

Hf2P crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to three P atoms. There are a spread of Hf–P bond distances ranging from 2.70–2.84 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.63–2.98 Å. In the third Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.63–2.68 Å. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.60–3.08 Å. In the fifth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.65 Å) and two longer (2.73 Å) Hf–P bond lengths. In the sixth Hf site, Hf is bonded in a distorted trigonal non-coplanar geometry to three P atoms. There are two shorter (2.64 Å) and one longer (2.72 Å) Hf–P bond lengths. There are three inequivalentmore » P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Hf atoms. In the third P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504659
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; Hf2P; Hf-P
OSTI Identifier:
1261896
DOI:
10.17188/1261896

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Hf2P by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1261896.
Persson, Kristin, & Project, Materials. Materials Data on Hf2P by Materials Project. United States. doi:10.17188/1261896.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Hf2P by Materials Project". United States. doi:10.17188/1261896. https://www.osti.gov/servlets/purl/1261896. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1261896,
title = {Materials Data on Hf2P by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hf2P crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to three P atoms. There are a spread of Hf–P bond distances ranging from 2.70–2.84 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.63–2.98 Å. In the third Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.63–2.68 Å. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.60–3.08 Å. In the fifth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.65 Å) and two longer (2.73 Å) Hf–P bond lengths. In the sixth Hf site, Hf is bonded in a distorted trigonal non-coplanar geometry to three P atoms. There are two shorter (2.64 Å) and one longer (2.72 Å) Hf–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Hf atoms. In the third P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids.},
doi = {10.17188/1261896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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