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DOE OSTI2020

Materials Data on RbPr(WO4)2 by Materials Project

RbPr(WO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.06 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.66 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one W6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on RbPr(WO4)2 by Materials Project

RbPr(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.18 Å. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.86 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.83–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pr3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pr3+, and one W6+ atom.

36 MATERIALS SCIENCE↗