Title: Materials Data on Ti7Fe13O30 by Materials Project

Abstract

Ti7Fe13O30 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–67°. There are a spread of Ti–O bond distances ranging from 1.83–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spreadmore » of Ti–O bond distances ranging from 1.84–2.29 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six 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 1.85–2.23 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Ti–O bond distances ranging from 1.85–2.19 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three FeO6 octahedra, corners with six 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 Ti–O bond distances ranging from 1.83–2.19 Å. There are thirteen inequivalent Fe+2.46+ sites. In the first Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 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 1.95–2.13 Å. In the second Fe+2.46+ site, Fe+2.46+ 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Fe–O bond distances ranging from 2.07–2.24 Å. In the third Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the fourth Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. In the fifth Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the sixth Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the seventh Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the eighth Fe+2.46+ site, Fe+2.46+ 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Fe–O bond distances ranging from 2.05–2.24 Å. In the ninth Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the tenth Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Fe–O bond distances ranging from 2.10–2.25 Å. In the eleventh Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 2.06–2.27 Å. In the twelfth Fe+2.46+ site, Fe+2.46+ 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Fe–O bond distances ranging from 1.92–2.24 Å. In the thirteenth Fe+2.46+ site, Fe+2.46+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.46+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three Fe+2.46+ atoms to form distorted OTiFe3 trigonal pyramids that share corners with four OTiFe3 trigonal pyramids and edges with two OTi2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.46+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe+2.46+ atoms. In the fifth O2- site, O2- is bonded to two Ti4+ and two Fe+2.46+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ti4+ and three Fe+2.46+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.46+ atoms. In the eighth O2- site, O2- is bonded to two Ti4+ and two Fe+2.46+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ti4+ and three Fe+2.46+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.46+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.46+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.46+ atoms. In the thirteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.46+ atoms to form a mixture of distorted edge and corner-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+2.46+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.46+ atoms. In the sixteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.46+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.46+ atoms to form distorted OTiFe3 trigonal pyramids that share corners with four OTiFe3 trigonal pyramids and edges with two OTi2Fe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.46+ atoms. In the nineteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.46+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.46+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.46+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.46+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Fe+2.46+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.46+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.46+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.46+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.46+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Ti4+ and three Fe+2.46+ atoms to form distorted OTiFe3 trigonal pyramids that share corners with four OTiFe3 trigonal pyramids and an edgeedge with one OTi2Fe2 trigonal pyramid. In the twenty-ninth« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-1101107

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; Ti7Fe13O30; Fe-O-Ti

OSTI Identifier:

1699524

DOI:

https://doi.org/10.17188/1699524