Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Ti5Fe11O24 by Materials Project

Abstract

Ti5Fe11O24 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–O bond distances ranging from 1.89–2.19more » Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. There are eleven inequivalent Fe+2.55+ sites. In the first Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four TiO6 octahedra, corners with five FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the second Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four TiO6 octahedra, corners with five FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the third Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the fourth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the fifth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the sixth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the seventh Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the eighth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the ninth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. In the tenth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the eleventh Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.55+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.55+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.55+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the eighth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.55+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.55+ atoms. In the thirteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.55+ atoms. In the sixteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the eighteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the twentieth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the twenty-second O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.55+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-694952
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; Ti5Fe11O24; Fe-O-Ti
OSTI Identifier:
1284740
DOI:
https://doi.org/10.17188/1284740

Citation Formats

The Materials Project. Materials Data on Ti5Fe11O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284740.
Copy to clipboard
The Materials Project. Materials Data on Ti5Fe11O24 by Materials Project. United States. doi:https://doi.org/10.17188/1284740
Copy to clipboard
The Materials Project. 2020. "Materials Data on Ti5Fe11O24 by Materials Project". United States. doi:https://doi.org/10.17188/1284740. https://www.osti.gov/servlets/purl/1284740. Pub date:Thu Apr 30 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1284740,
title = {Materials Data on Ti5Fe11O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5Fe11O24 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. There are eleven inequivalent Fe+2.55+ sites. In the first Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four TiO6 octahedra, corners with five FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the second Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four TiO6 octahedra, corners with five FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the third Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the fourth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the fifth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the sixth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the seventh Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the eighth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the ninth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. In the tenth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the eleventh Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.55+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.55+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.55+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the eighth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.55+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.55+ atoms. In the thirteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.55+ atoms. In the sixteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the eighteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the twentieth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the twenty-second O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.55+ atoms.},
doi = {10.17188/1284740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1284740
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: