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Title: Materials Data on ZrTiO4 by Materials Project

Abstract

ZrTiO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two equivalent Ti4+ atoms.

Publication Date:
Other Number(s):
mp-1215197
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; ZrTiO4; O-Ti-Zr
OSTI Identifier:
1655784
DOI:
https://doi.org/10.17188/1655784

Citation Formats

The Materials Project. Materials Data on ZrTiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655784.
The Materials Project. Materials Data on ZrTiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1655784
The Materials Project. 2020. "Materials Data on ZrTiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1655784. https://www.osti.gov/servlets/purl/1655784. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1655784,
title = {Materials Data on ZrTiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrTiO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1655784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Works referenced in this record:

Structural characterization and photocatalytic activity of B2O3/ZrO2–TiO2 mesoporous fibers
journal, April 2011