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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbPrF4 by Materials Project

RbPrF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.76–2.90 Å. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.33–2.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Pr3+ atoms to form distorted FRb2Pr2 tetrahedra that share corners with ten FRb2Pr2 tetrahedra and an edgeedge with one FRbPr3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms. In the third F1- site, F1- is bonded to one Rb1+ and three equivalent Pr3+ atoms to form FRbPr3 tetrahedra that share corners with eight FRb2Pr2 tetrahedra and edges with three FRbPr3 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb3PrF6 by Materials Project

Rb3PrF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent PrF6 octahedra. All Rb–F bond lengths are 3.52 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent PrF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.67 Å. Pr3+ is bonded to six equivalent F1- atoms to form PrF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–F bond lengths are 2.30 Å. F1- is bonded in a distorted linear geometry to five Rb1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3PrF6 by Materials Project

Rb3PrF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.84 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.55 Å. Pr3+ is bonded in an octahedral geometry to six F1- atoms. All Pr–F bond lengths are 2.32 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Pr3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗