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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3Fe(PO4)6 by Materials Project

Ti3Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.96 Å) Ti–O bond length. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Ti–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ti3Fe by Materials Project

Ti3Fe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ti atoms to form a mixture of corner, edge, and face-sharing TiTi12 cuboctahedra. There are six shorter (2.87 Å) and six longer (3.00 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Ti and three equivalent Fe atoms. All Ti–Fe bond lengths are 2.45 Å. Fe is bonded in a 6-coordinate geometry to six equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Fe(BiO3)5 by Materials Project

Bi5Ti3FeO15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.38 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.44 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are five inequivalent Bi3+ sites. In the first 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 2.22–2.62 Å. In the second 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 2.22–2.60 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 2.31–2.55 Å. In the fourth 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 2.28–2.56 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.71 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+, one Fe3+, and two equivalent Bi3+ atoms to form distorted corner-sharing OTiFeBi2 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Fe(BiO3)5 by Materials Project

Bi5Ti3FeO15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm 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 distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ti–O bond distances ranging from 1.83–2.16 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.25 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.97 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.96 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.01 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe3+, and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe3+, and three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Fe(CuS4)2 by Materials Project

Cu2FeTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Ti–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Fe–S bond lengths are 2.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are one shorter (2.23 Å) and three longer (2.24 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+, one Fe2+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti4+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗