Title: Materials Data on Ti6Fe(BiO3)9 by Materials Project

Abstract

Bi9Ti6FeO27 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.90 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.90 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.70 Å) and four longer (1.98 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four equivalent FeO5 square pyramids. There is one shorter (1.86 Å) and four longer (1.96 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.84–2.10 Å. In the sixth Ti4+ site, Ti4+ is bondedmore » to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BiO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent TiO5 square pyramids. There are one shorter (2.06 Å) and four longer (2.25 Å) Fe–O bond lengths. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are one shorter (2.17 Å) and four longer (2.32 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 1.99–2.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.79 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.26 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.42 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.47–3.08 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.11 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are one shorter (2.05 Å) and two longer (2.87 Å) Bi–O bond lengths. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent TiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.18–2.57 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one O2- atom. The O–O bond length is 1.44 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to five Bi3+ and one O2- atom.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1217937

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; Ti6Fe(BiO3)9; Bi-Fe-O-Ti

OSTI Identifier:

1685827

DOI:

https://doi.org/10.17188/1685827