Materials Data on Rb2ErTi(PO4)3 by Materials Project
Rb2ErTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.30 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.22 Å) Er–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom.