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Title: Materials Data on HfP2O7 by Materials Project

Abstract

HfP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-755698
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:
1290161
DOI:
10.17188/1290161

Citation Formats

The Materials Project. Materials Data on HfP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290161.
The Materials Project. Materials Data on HfP2O7 by Materials Project. United States. doi:10.17188/1290161.
The Materials Project. 2020. "Materials Data on HfP2O7 by Materials Project". United States. doi:10.17188/1290161. https://www.osti.gov/servlets/purl/1290161. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290161,
title = {Materials Data on HfP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {HfP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.},
doi = {10.17188/1290161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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