Materials Data on Ti3NbO8 by Materials Project
Ti3NbO8 is Rutile-derived structured and crystallizes in the triclinic P1 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 eight TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent 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 sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 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 equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Nb–O bond distances ranging from 2.00–2.06 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Nb–O bond distances ranging from 2.01–2.07 Å. There are sixteen 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 three Ti4+ atoms. 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 three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1291081
- Report Number(s):
- mp-758428
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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