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DOE OSTI2020

Materials Data on RbAuO by Materials Project

RbAuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.92 Å) and two longer (2.98 Å) Rb–O bond lengths. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Au1+ atoms to form a mixture of edge and corner-sharing ORb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Au3O2 by Materials Project

Rb5Au3O2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted linear geometry to four equivalent Au+0.33- and two equivalent O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.64–3.99 Å. Both Rb–O bond lengths are 2.90 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted linear geometry to four equivalent Au+0.33- and two equivalent O2- atoms. All Rb–Au bond lengths are 3.75 Å. Both Rb–O bond lengths are 2.93 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four equivalent Au+0.33- and two equivalent O2- atoms. There are two shorter (3.66 Å) and two longer (3.92 Å) Rb–Au bond lengths. There are one shorter (2.78 Å) and one longer (2.85 Å) Rb–O bond lengths. There are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to ten Rb1+ atoms. In the second Au+0.33- site, Au+0.33- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. O2- is bonded to five Rb1+ and one Au+0.33- atom to form corner-sharing ORb5Au octahedra. The corner-sharing octahedra tilt angles range from 0–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3AuO by Materials Project

Rb3AuO 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 four equivalent Au1- and two equivalent O2- atoms. All Rb–Au bond lengths are 3.97 Å. Both Rb–O bond lengths are 2.81 Å. Au1- is bonded to twelve equivalent Rb1+ atoms to form AuRb12 cuboctahedra that share corners with twelve equivalent AuRb12 cuboctahedra, faces with six equivalent AuRb12 cuboctahedra, and faces with eight equivalent ORb6 octahedra. 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 AuRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7Au5O2 by Materials Project

Rb7Au5O2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to six Au+0.60- and one O2- atom. There are a spread of Rb–Au bond distances ranging from 3.56–3.93 Å. The Rb–O bond length is 2.82 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted linear geometry to four Au+0.60- and two equivalent O2- atoms. There are two shorter (3.76 Å) and two longer (3.84 Å) Rb–Au bond lengths. Both Rb–O bond lengths are 2.91 Å. In the third Rb1+ site, Rb1+ is bonded in a linear geometry to four equivalent Au+0.60- and two equivalent O2- atoms. All Rb–Au bond lengths are 3.88 Å. Both Rb–O bond lengths are 2.70 Å. There are three inequivalent Au+0.60- sites. In the first Au+0.60- site, Au+0.60- is bonded in a distorted q6 geometry to ten Rb1+ atoms. In the second Au+0.60- site, Au+0.60- is bonded in a distorted body-centered cubic geometry to eight Rb1+ atoms. In the third Au+0.60- site, Au+0.60- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. O2- is bonded to five Rb1+ and one Au+0.60- atom to form corner-sharing ORb5Au octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAuO2 by Materials Project

RbAuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.85 Å) and four longer (3.07 Å) Rb–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. O2- is bonded to three equivalent Rb1+ and two equivalent Au3+ atoms to form a mixture of distorted corner, edge, and face-sharing ORb3Au2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAuO3 by Materials Project

RbAuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent AuO6 octahedra. All Rb–O bond lengths are 2.98 Å. Au5+ is bonded to six equivalent O2- atoms to form AuO6 octahedra that share corners with six equivalent AuO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Au5+ atoms to form a mixture of distorted corner, edge, and face-sharing ORb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗