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

Title: Materials Data on Gd2HfO5 by Materials Project

Abstract

Gd2HfO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.63 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Hf–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Hf4+ atom. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted corner-sharing OGd2Hf2 trigonal pyramids.

Publication Date:
Other Number(s):
mp-755251
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; Gd2HfO5; Gd-Hf-O
OSTI Identifier:
1289847
DOI:
10.17188/1289847

Citation Formats

The Materials Project. Materials Data on Gd2HfO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289847.
The Materials Project. Materials Data on Gd2HfO5 by Materials Project. United States. doi:10.17188/1289847.
The Materials Project. 2020. "Materials Data on Gd2HfO5 by Materials Project". United States. doi:10.17188/1289847. https://www.osti.gov/servlets/purl/1289847. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289847,
title = {Materials Data on Gd2HfO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2HfO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.63 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Hf–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Hf4+ atom. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted corner-sharing OGd2Hf2 trigonal pyramids.},
doi = {10.17188/1289847},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: