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 = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}