Materials Data on TiFe3Sb2(PO4)6 by Materials Project
Abstract
TiFe3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.97 Å) Ti–O bond length. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.90 Å) and three longer (2.22 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.24 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.72 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-776046
- 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; TiFe3Sb2(PO4)6; Fe-O-P-Sb-Ti
- OSTI Identifier:
- 1304097
- DOI:
- https://doi.org/10.17188/1304097
Citation Formats
The Materials Project. Materials Data on TiFe3Sb2(PO4)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304097.
The Materials Project. Materials Data on TiFe3Sb2(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1304097
The Materials Project. 2020.
"Materials Data on TiFe3Sb2(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1304097. https://www.osti.gov/servlets/purl/1304097. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1304097,
title = {Materials Data on TiFe3Sb2(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {TiFe3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.97 Å) Ti–O bond length. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.90 Å) and three longer (2.22 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.24 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.72 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.37 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.},
doi = {10.17188/1304097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}