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Title: Materials Data on Ta2TiO6 by Materials Project

Abstract

TiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 2.08–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are two shorter (2.03 Å) and four longer (2.10 Å) Ti–O bond lengths. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are amore » spread of Ta–O bond distances ranging from 2.00–2.08 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Ta4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta4+ atoms.« less

Publication Date:
Other Number(s):
mp-753676
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; Ta2TiO6; O-Ta-Ti
OSTI Identifier:
1272754
DOI:
10.17188/1272754

Citation Formats

The Materials Project. Materials Data on Ta2TiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272754.
The Materials Project. Materials Data on Ta2TiO6 by Materials Project. United States. doi:10.17188/1272754.
The Materials Project. 2020. "Materials Data on Ta2TiO6 by Materials Project". United States. doi:10.17188/1272754. https://www.osti.gov/servlets/purl/1272754. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1272754,
title = {Materials Data on Ta2TiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {TiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 2.08–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are two shorter (2.03 Å) and four longer (2.10 Å) Ti–O bond lengths. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ta–O bond distances ranging from 2.00–2.08 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Ta4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta4+ atoms.},
doi = {10.17188/1272754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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