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Title: Materials Data on Ti5Nb2O14 by Materials Project

Abstract

Ti5Nb2O14 is Rutile-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to sixmore » O2- atoms to form TiO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (1.99 Å) and two longer (2.03 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Nb–O bond distances ranging from 2.02–2.04 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Nb4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom.« less

Publication Date:
Other Number(s):
mp-758324
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; Ti5Nb2O14; Nb-O-Ti
OSTI Identifier:
1291058
DOI:
10.17188/1291058

Citation Formats

The Materials Project. Materials Data on Ti5Nb2O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291058.
The Materials Project. Materials Data on Ti5Nb2O14 by Materials Project. United States. doi:10.17188/1291058.
The Materials Project. 2020. "Materials Data on Ti5Nb2O14 by Materials Project". United States. doi:10.17188/1291058. https://www.osti.gov/servlets/purl/1291058. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291058,
title = {Materials Data on Ti5Nb2O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5Nb2O14 is Rutile-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (1.99 Å) and two longer (2.03 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Nb–O bond distances ranging from 2.02–2.04 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Nb4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom.},
doi = {10.17188/1291058},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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