skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Hf27P16 by Materials Project

Abstract

Hf27P16 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are nine inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.69–3.13 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six P atoms. There are two shorter (2.74 Å) and four longer (2.79 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded to six P atoms to form a mixture of distorted corner, edge, and face-sharing HfP6 pentagonal pyramids. There are two shorter (2.67 Å) and four longer (2.75 Å) Hf–P bond lengths. In the fourth Hf site, Hf is bonded to six P atoms to form distorted HfP6 pentagonal pyramids that share corners with four equivalent HfP6 pentagonal pyramids, corners with four equivalent HfP5 trigonal bipyramids, edges with four HfP6 pentagonal pyramids, edges with two equivalent HfP5 trigonal bipyramids, and faces with three equivalent HfP6 pentagonal pyramids. There are two shorter (2.67 Å) and four longer (2.74 Å) Hf–P bond lengths. In the fifth Hf site, Hf is bonded in a distorted square co-planar geometry to fourmore » P atoms. There are two shorter (2.58 Å) and two longer (2.88 Å) Hf–P bond lengths. In the sixth Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.71 Å) and one longer (3.07 Å) Hf–P bond lengths. In the seventh Hf site, Hf is bonded to five P atoms to form distorted HfP5 trigonal bipyramids that share corners with two equivalent HfP6 pentagonal pyramids, corners with two equivalent HfP5 trigonal bipyramids, an edgeedge with one HfP6 pentagonal pyramid, edges with two equivalent HfP5 trigonal bipyramids, and a faceface with one HfP5 trigonal bipyramid. There are a spread of Hf–P bond distances ranging from 2.59–2.69 Å. In the eighth 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 2.61–2.82 Å. In the ninth Hf site, Hf is bonded in a square co-planar geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.66–2.79 Å. There are six 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 to seven Hf atoms to form a mixture of distorted corner and edge-sharing PHf7 pentagonal bipyramids. In the third P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Hf atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Hf atoms.« less

Publication Date:
Other Number(s):
mp-29807
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; Hf27P16; Hf-P
OSTI Identifier:
1204262
DOI:
https://doi.org/10.17188/1204262

Citation Formats

The Materials Project. Materials Data on Hf27P16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204262.
The Materials Project. Materials Data on Hf27P16 by Materials Project. United States. doi:https://doi.org/10.17188/1204262
The Materials Project. 2020. "Materials Data on Hf27P16 by Materials Project". United States. doi:https://doi.org/10.17188/1204262. https://www.osti.gov/servlets/purl/1204262. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204262,
title = {Materials Data on Hf27P16 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf27P16 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are nine inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.69–3.13 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six P atoms. There are two shorter (2.74 Å) and four longer (2.79 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded to six P atoms to form a mixture of distorted corner, edge, and face-sharing HfP6 pentagonal pyramids. There are two shorter (2.67 Å) and four longer (2.75 Å) Hf–P bond lengths. In the fourth Hf site, Hf is bonded to six P atoms to form distorted HfP6 pentagonal pyramids that share corners with four equivalent HfP6 pentagonal pyramids, corners with four equivalent HfP5 trigonal bipyramids, edges with four HfP6 pentagonal pyramids, edges with two equivalent HfP5 trigonal bipyramids, and faces with three equivalent HfP6 pentagonal pyramids. There are two shorter (2.67 Å) and four longer (2.74 Å) Hf–P bond lengths. In the fifth Hf site, Hf is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.58 Å) and two longer (2.88 Å) Hf–P bond lengths. In the sixth Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.71 Å) and one longer (3.07 Å) Hf–P bond lengths. In the seventh Hf site, Hf is bonded to five P atoms to form distorted HfP5 trigonal bipyramids that share corners with two equivalent HfP6 pentagonal pyramids, corners with two equivalent HfP5 trigonal bipyramids, an edgeedge with one HfP6 pentagonal pyramid, edges with two equivalent HfP5 trigonal bipyramids, and a faceface with one HfP5 trigonal bipyramid. There are a spread of Hf–P bond distances ranging from 2.59–2.69 Å. In the eighth 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 2.61–2.82 Å. In the ninth Hf site, Hf is bonded in a square co-planar geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.66–2.79 Å. There are six 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 to seven Hf atoms to form a mixture of distorted corner and edge-sharing PHf7 pentagonal bipyramids. In the third P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Hf atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Hf atoms.},
doi = {10.17188/1204262},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}