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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3Ba by Materials Project

Rb3Ba is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Ba atoms. All Rb–Rb bond lengths are 4.78 Å. All Rb–Ba bond lengths are 4.78 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Ba is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ba by Materials Project

Rb3Ba is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Ba atoms to form RbRb8Ba4 cuboctahedra that share corners with twelve equivalent RbRb8Ba4 cuboctahedra, edges with eight equivalent BaRb12 cuboctahedra, edges with sixteen RbRb8Ba4 cuboctahedra, faces with four equivalent BaRb12 cuboctahedra, and faces with fourteen RbRb8Ba4 cuboctahedra. There are four shorter (4.77 Å) and four longer (5.00 Å) Rb–Rb bond lengths. All Rb–Ba bond lengths are 5.00 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ba atoms to form distorted RbRb8Ba4 cuboctahedra that share corners with four equivalent RbRb8Ba4 cuboctahedra, corners with eight equivalent BaRb12 cuboctahedra, edges with twenty-four RbRb8Ba4 cuboctahedra, faces with six equivalent BaRb12 cuboctahedra, and faces with twelve RbRb8Ba4 cuboctahedra. All Rb–Ba bond lengths are 4.77 Å. Ba is bonded to twelve Rb atoms to form BaRb12 cuboctahedra that share corners with four equivalent BaRb12 cuboctahedra, corners with eight equivalent RbRb8Ba4 cuboctahedra, edges with eight equivalent BaRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ba4 cuboctahedra, faces with four equivalent BaRb12 cuboctahedra, and faces with fourteen RbRb8Ba4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBa3 by Materials Project

RbBa3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Ba atoms to form RbBa12 cuboctahedra that share corners with four equivalent RbBa12 cuboctahedra, corners with eight equivalent BaRb4Ba8 cuboctahedra, edges with eight equivalent RbBa12 cuboctahedra, edges with sixteen equivalent BaRb4Ba8 cuboctahedra, faces with four equivalent RbBa12 cuboctahedra, and faces with fourteen BaRb4Ba8 cuboctahedra. There are four shorter (4.53 Å) and eight longer (4.67 Å) Rb–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Rb and eight Ba atoms to form BaRb4Ba8 cuboctahedra that share corners with twelve equivalent BaRb4Ba8 cuboctahedra, edges with eight equivalent RbBa12 cuboctahedra, edges with sixteen BaRb4Ba8 cuboctahedra, faces with four equivalent RbBa12 cuboctahedra, and faces with fourteen BaRb4Ba8 cuboctahedra. There are four shorter (4.53 Å) and four longer (4.67 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Rb and eight equivalent Ba atoms to form BaRb4Ba8 cuboctahedra that share corners with four equivalent BaRb4Ba8 cuboctahedra, corners with eight equivalent RbBa12 cuboctahedra, edges with twenty-four BaRb4Ba8 cuboctahedra, faces with six equivalent RbBa12 cuboctahedra, and faces with twelve BaRb4Ba8 cuboctahedra.

36 MATERIALS SCIENCE↗