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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3AuO by Materials Project

Cs3AuO crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to four equivalent Au1- and two equivalent O2- atoms. There are two shorter (4.05 Å) and two longer (4.36 Å) Cs–Au bond lengths. Both Cs–O bond lengths are 2.85 Å. Au1- is bonded to twelve equivalent Cs1+ atoms to form AuCs12 cuboctahedra that share corners with six equivalent AuCs12 cuboctahedra, corners with six equivalent OCs6 octahedra, faces with eight equivalent AuCs12 cuboctahedra, and faces with six equivalent OCs6 octahedra. The corner-sharing octahedral tilt angles are 17°. O2- is bonded to six equivalent Cs1+ atoms to form OCs6 octahedra that share corners with six equivalent AuCs12 cuboctahedra, faces with six equivalent AuCs12 cuboctahedra, and faces with two equivalent OCs6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7Au5O2 by Materials Project

Cs7Au5O2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six Au+0.60- and one O2- atom. There are a spread of Cs–Au bond distances ranging from 3.73–4.13 Å. The Cs–O bond length is 2.97 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted linear geometry to four Au+0.60- and two equivalent O2- atoms. There are two shorter (3.89 Å) and two longer (3.97 Å) Cs–Au bond lengths. Both Cs–O bond lengths are 3.08 Å. In the third Cs1+ site, Cs1+ is bonded in a linear geometry to four equivalent Au+0.60- and two equivalent O2- atoms. All Cs–Au bond lengths are 4.07 Å. Both Cs–O bond lengths are 2.85 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 Cs1+ atoms. In the second Au+0.60- site, Au+0.60- is bonded in a distorted body-centered cubic geometry to eight Cs1+ 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 Cs1+ and one Au+0.60- atom to form corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAuO2 by Materials Project

CsAuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (3.00 Å) and four longer (3.26 Å) Cs–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 Cs1+ and two equivalent Au3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCs3Au2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAuO by Materials Project

CsAuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (3.08 Å) and two longer (3.17 Å) Cs–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 Cs1+ and two equivalent Au1+ atoms to form a mixture of edge and corner-sharing OCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°.

36 MATERIALS SCIENCE↗