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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiSb3(PO4)6 by Materials Project

TiSb3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Ti–O bond length. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 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 three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. 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 TiO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSb3 by Materials Project

TiSb3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti3+ is bonded to twelve Sb1- atoms to form TiSb12 cuboctahedra that share corners with four equivalent TiSb12 cuboctahedra, edges with eight equivalent TiSb12 cuboctahedra, edges with sixteen equivalent SbTi4Sb8 cuboctahedra, faces with four equivalent TiSb12 cuboctahedra, and faces with eight equivalent SbTi4Sb8 cuboctahedra. There are four shorter (3.12 Å) and eight longer (3.30 Å) Ti–Sb bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to four equivalent Ti3+ and eight Sb1- atoms to form distorted SbTi4Sb8 cuboctahedra that share corners with twelve equivalent SbTi4Sb8 cuboctahedra, edges with eight equivalent TiSb12 cuboctahedra, edges with eight equivalent SbTi4Sb8 cuboctahedra, faces with four equivalent TiSb12 cuboctahedra, and faces with ten equivalent SbTi4Sb8 cuboctahedra. There are four shorter (3.12 Å) and four longer (3.30 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a distorted square co-planar geometry to four equivalent Ti3+ and eight equivalent Sb1- atoms.

36 MATERIALS SCIENCE↗