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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Rb3LuF6 by Materials Project

Rb3LuF6 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 LuF6 octahedra. All Rb–F bond lengths are 3.40 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent LuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.68 Å. Lu3+ is bonded to six equivalent F1- atoms to form LuF6 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 Lu–F bond lengths are 2.12 Å. F1- is bonded in a distorted linear geometry to five Rb1+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb3LuF6 by Materials Project

Rb3LuF6 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 2.78 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.61 Å. Lu3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.12 Å) and two longer (2.16 Å) Lu–F bond lengths. 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 Lu3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗