Materials Data on Ti3FeNi2(PO4)6 by Materials Project
Ti3FeNi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.89 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (2.10 Å) Ti–O bond length. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.16 Å) Fe–O bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one FeO6 octahedra. There are three shorter (2.11 Å) and three longer (2.17 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.19 Å) Ni–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 FeO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1305519
- Report Number(s):
- mp-778326
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ti3MnNi2(PO4)6 by Materials Project
Materials Data on Ti3VNi2(PO4)6 by Materials Project