Materials Data on Ti5Fe11O24 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284740· OSTI ID:1284740

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1284740
• Report Number(s): mp-694952
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-O-Ti
Ti5Fe11O24
crystal structure