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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbTi2(PO4)3 by Materials Project

RbTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six shorter (2.89 Å) and six longer (3.44 Å) Rb–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–35°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTi2(PO4)3 by Materials Project

RbTi2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are six shorter (2.91 Å) and six longer (3.44 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six shorter (2.85 Å) and six longer (3.41 Å) Rb–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There is three shorter (1.96 Å) and three longer (1.97 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 three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and edges with two RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–38°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗