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DOE OSTI2020

Materials Data on RbClO4 by Materials Project

RbClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.33 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Cl4O by Materials Project

Rb6OCl4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to one O2- and five Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing RbCl5O octahedra. The corner-sharing octahedra tilt angles range from 0–63°. The Rb–O bond length is 2.72 Å. There are a spread of Rb–Cl bond distances ranging from 3.29–3.61 Å. O2- is bonded in an octahedral geometry to six equivalent Rb1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Rb1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbClO2 by Materials Project

RbO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded to eight equivalent O atoms to form a mixture of distorted face, edge, and corner-sharing RbO8 hexagonal bipyramids. There are four shorter (3.02 Å) and four longer (3.23 Å) Rb–O bond lengths. O is bonded in a 5-coordinate geometry to four equivalent Rb and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbClO4 by Materials Project

RbClO4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Rb–O bond lengths are 3.27 Å. O is bonded in a single-bond geometry to three equivalent Rb and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3ClO by Materials Project

Rb3OCl is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Rb–O bond lengths are 2.77 Å. All Rb–Cl bond lengths are 3.91 Å. O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight equivalent ClRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to twelve equivalent Rb1+ atoms to form ClRb12 cuboctahedra that share corners with twelve equivalent ClRb12 cuboctahedra, faces with six equivalent ClRb12 cuboctahedra, and faces with eight equivalent ORb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3ClO by Materials Project

Rb3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Rb–O bond lengths. There are one shorter (3.80 Å) and one longer (3.83 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 2.78 Å. There are one shorter (3.59 Å) and two longer (3.63 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and four equivalent Cl1- atoms. The Rb–O bond length is 2.60 Å. All Rb–Cl bond lengths are 3.45 Å. O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.

36 MATERIALS SCIENCE↗