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Title: Materials Data on ZrTi2O by Materials Project

Abstract

Ti2ZrO crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zr and four equivalent O atoms. Both Zr–Zr bond lengths are 3.03 Å. All Zr–O bond lengths are 2.38 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and twelve equivalent Ti atoms. There are four shorter (3.12 Å) and eight longer (3.18 Å) Zr–Ti bond lengths. Ti is bonded in a 2-coordinate geometry to three equivalent Zr and two equivalent O atoms. Both Ti–O bond lengths are 2.09 Å. O is bonded to two equivalent Zr and four equivalent Ti atoms to form a mixture of face and corner-sharing OZr2Ti4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

Authors:
Publication Date:
Other Number(s):
mp-752953
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; ZrTi2O; O-Ti-Zr
OSTI Identifier:
1288858
DOI:
https://doi.org/10.17188/1288858

Citation Formats

The Materials Project. Materials Data on ZrTi2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288858.
The Materials Project. Materials Data on ZrTi2O by Materials Project. United States. doi:https://doi.org/10.17188/1288858
The Materials Project. 2020. "Materials Data on ZrTi2O by Materials Project". United States. doi:https://doi.org/10.17188/1288858. https://www.osti.gov/servlets/purl/1288858. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1288858,
title = {Materials Data on ZrTi2O by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2ZrO crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zr and four equivalent O atoms. Both Zr–Zr bond lengths are 3.03 Å. All Zr–O bond lengths are 2.38 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and twelve equivalent Ti atoms. There are four shorter (3.12 Å) and eight longer (3.18 Å) Zr–Ti bond lengths. Ti is bonded in a 2-coordinate geometry to three equivalent Zr and two equivalent O atoms. Both Ti–O bond lengths are 2.09 Å. O is bonded to two equivalent Zr and four equivalent Ti atoms to form a mixture of face and corner-sharing OZr2Ti4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},
doi = {10.17188/1288858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}