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Title: Materials Data on HfP2O7 by Materials Project

Abstract

HfP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Hf–O bond lengths are 2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-770092
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; HfP2O7; Hf-O-P
OSTI Identifier:
1299483
DOI:
10.17188/1299483

Citation Formats

The Materials Project. Materials Data on HfP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299483.
The Materials Project. Materials Data on HfP2O7 by Materials Project. United States. doi:10.17188/1299483.
The Materials Project. 2020. "Materials Data on HfP2O7 by Materials Project". United States. doi:10.17188/1299483. https://www.osti.gov/servlets/purl/1299483. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1299483,
title = {Materials Data on HfP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {HfP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Hf–O bond lengths are 2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one P5+ atom.},
doi = {10.17188/1299483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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