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Title: Materials Data on Sr3Hf2O7 by Materials Project

Abstract

Sr3Hf2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five equivalent HfO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hf–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bondedmore » to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles are 10°.« less

Publication Date:
Other Number(s):
mp-779517
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; Sr3Hf2O7; Hf-O-Sr
OSTI Identifier:
1306416
DOI:
10.17188/1306416

Citation Formats

The Materials Project. Materials Data on Sr3Hf2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306416.
The Materials Project. Materials Data on Sr3Hf2O7 by Materials Project. United States. doi:10.17188/1306416.
The Materials Project. 2020. "Materials Data on Sr3Hf2O7 by Materials Project". United States. doi:10.17188/1306416. https://www.osti.gov/servlets/purl/1306416. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1306416,
title = {Materials Data on Sr3Hf2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Hf2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five equivalent HfO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hf–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles are 10°.},
doi = {10.17188/1306416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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