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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbLuO2 by Materials Project

RbLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.91 Å. Lu3+ is bonded to six equivalent O2- atoms to form edge-sharing LuO6 octahedra. All Lu–O bond lengths are 2.27 Å. O2- is bonded to three equivalent Rb1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ORb3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LuO3 by Materials Project

Rb3LuO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.95 Å) and two longer (3.15 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.18 Å. Lu3+ is bonded to four O2- atoms to form edge-sharing LuO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Lu3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LuO3 by Materials Project

Rb3LuO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with five equivalent LuO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.86–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.44 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.19 Å. Lu3+ is bonded to four O2- atoms to form LuO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one LuO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Lu3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Lu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗