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Title: Materials Data on TiZnO3 by Materials Project

Abstract

ZnTiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with four equivalent ZnO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.02 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms.

Publication Date:
Other Number(s):
mp-635713
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; TiZnO3; O-Ti-Zn
OSTI Identifier:
1279550
DOI:
10.17188/1279550

Citation Formats

The Materials Project. Materials Data on TiZnO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279550.
The Materials Project. Materials Data on TiZnO3 by Materials Project. United States. doi:10.17188/1279550.
The Materials Project. 2020. "Materials Data on TiZnO3 by Materials Project". United States. doi:10.17188/1279550. https://www.osti.gov/servlets/purl/1279550. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1279550,
title = {Materials Data on TiZnO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnTiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with four equivalent ZnO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.02 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1279550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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