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DOE OSTI2023

Polymorphism in A 3 MF 6 (A = Rb, Cs; M = Al, Ga) grown using mixed halide fluxes

Single crystals of A 3 MF 6 (A = Rb, Cs; M = Al, Ga) were grown from mixed alkali chloride/fluoride fluxes in sealed silver tubes. For Cs 3 AlF 6 and Cs 3 GaF 6 , two polymorphs were observed at room temperature: m-Cs 3 MF 6 and o-Cs 3 MF 6 . For the two Rb containing compositions, only one room temperature polymorph was observed: o-Rb 3 AlF 6 and t-Rb 3 GaF 6 , respectively. Simultaneous TGA/DSC and high temperature SCXRD/PXRD were used to study the high temperature behavior of A 3 MF 6 . Here, the compounds of all four compositions were found to undergo structure transitions upon heating to the same cubic structure type, c-A 3 MF 6 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Materials Data on RbO2 by Materials Project

RbO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded in a distorted q4 geometry to ten equivalent O atoms. There are two shorter (2.85 Å) and eight longer (3.04 Å) Rb–O bond lengths. O is bonded in a 6-coordinate geometry to five equivalent Rb and one O atom. The O–O bond length is 1.35 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2O by Materials Project

Rb2O is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing RbO4 tetrahedra. All Rb–O bond lengths are 2.98 Å. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on RbO3 by Materials Project

RbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.27 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Rb and two O atoms. Both O–O bond lengths are 1.37 Å. In the second O site, O is bonded to four equivalent Rb and one O atom to form a mixture of distorted face, edge, and corner-sharing ORb4O trigonal bipyramids. In the third O site, O is bonded to four equivalent Rb and one O atom to form a mixture of distorted face, edge, and corner-sharing ORb4O trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2O3 by Materials Project

Rb2O3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to nine equivalent O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.18 Å. O is bonded to six equivalent Rb and one O atom to form a mixture of distorted corner, edge, and face-sharing ORb6O pentagonal bipyramids. The O–O bond length is 1.41 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on RbO2 by Materials Project

RbO2 is Anatase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rb is bonded to six equivalent O atoms to form a mixture of corner and edge-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.79 Å) and two longer (3.04 Å) Rb–O bond lengths. O is bonded in a T-shaped geometry to three equivalent Rb atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2O by Materials Project

Rb2O crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Rb2O sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Rb–O bond lengths are 2.80 Å. O2- is bonded to six equivalent Rb1+ atoms to form distorted edge-sharing ORb6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2O by Materials Project

Rb2O is Hydrophilite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.90 Å. In the second Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are two shorter (2.81 Å) and one longer (2.92 Å) Rb–O bond lengths. O2- is bonded to six Rb1+ atoms to form a mixture of edge and corner-sharing ORb6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2O by Materials Project

Rb2O is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are one shorter (2.75 Å) and two longer (3.05 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.87–2.99 Å. O2- is bonded in a 7-coordinate geometry to seven Rb1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2O by Materials Project

Rb2O is trigonal omega structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Rb2O sheet oriented in the (1, 0, 0) direction. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.82 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.82 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.82 Å. In the fourth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.81 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.82 Å. In the sixth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra. In the second O2- site, O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra. In the third O2- site, O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2O2 by Materials Project

Rb2O2 is alpha boron-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six equivalent O atoms. There are four shorter (2.85 Å) and two longer (2.94 Å) Rb–O bond lengths. O is bonded in a 7-coordinate geometry to six equivalent Rb and one O atom. The O–O bond length is 1.53 Å.

36 MATERIALS SCIENCE↗