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Title: Materials Data on Ti3Zn2O8 by Materials Project

Abstract

Zn2Ti3O8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-29104
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; Ti3Zn2O8; O-Ti-Zn
OSTI Identifier:
1203174
DOI:
https://doi.org/10.17188/1203174

Citation Formats

The Materials Project. Materials Data on Ti3Zn2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203174.
The Materials Project. Materials Data on Ti3Zn2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1203174
The Materials Project. 2020. "Materials Data on Ti3Zn2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1203174. https://www.osti.gov/servlets/purl/1203174. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203174,
title = {Materials Data on Ti3Zn2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2Ti3O8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom.},
doi = {10.17188/1203174},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}