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Title: Materials Data on Zr2O by Materials Project

Abstract

Zr2O is beta Vanadium nitride-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. All Zr–O bond lengths are 2.31 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.26 Å) and two longer (2.31 Å) Zr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form a mixture of face and corner-sharing OZr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. In the second O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and face-sharing OZr6 octahedra. In the third O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 46°.

Authors:
Publication Date:
Other Number(s):
mp-753629
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr2O; O-Zr
OSTI Identifier:
1289079
DOI:
https://doi.org/10.17188/1289079

Citation Formats

The Materials Project. Materials Data on Zr2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289079.
The Materials Project. Materials Data on Zr2O by Materials Project. United States. doi:https://doi.org/10.17188/1289079
The Materials Project. 2020. "Materials Data on Zr2O by Materials Project". United States. doi:https://doi.org/10.17188/1289079. https://www.osti.gov/servlets/purl/1289079. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289079,
title = {Materials Data on Zr2O by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2O is beta Vanadium nitride-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. All Zr–O bond lengths are 2.31 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.26 Å) and two longer (2.31 Å) Zr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form a mixture of face and corner-sharing OZr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. In the second O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and face-sharing OZr6 octahedra. In the third O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 46°.},
doi = {10.17188/1289079},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}