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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3Yb by Materials Project

Rb3Yb is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Yb atoms to form distorted RbRb8Yb4 cuboctahedra that share corners with four equivalent YbRb12 cuboctahedra, corners with fourteen equivalent RbRb8Yb4 cuboctahedra, edges with six equivalent YbRb12 cuboctahedra, edges with twelve equivalent RbRb8Yb4 cuboctahedra, faces with four equivalent YbRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Yb4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.64–4.88 Å. There are two shorter (4.71 Å) and two longer (4.76 Å) Rb–Yb bond lengths. Yb is bonded to twelve equivalent Rb atoms to form YbRb12 cuboctahedra that share corners with six equivalent YbRb12 cuboctahedra, corners with twelve equivalent RbRb8Yb4 cuboctahedra, edges with eighteen equivalent RbRb8Yb4 cuboctahedra, faces with eight equivalent YbRb12 cuboctahedra, and faces with twelve equivalent RbRb8Yb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Yb(PO4)2 by Materials Project

Rb3Yb(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.26 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent YbO6 octahedra. There are six shorter (3.19 Å) and six longer (3.41 Å) Rb–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Yb–O bond lengths are 2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one Yb3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Yb by Materials Project

Rb3Yb is alpha bismuth trifluoride 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 in a body-centered cubic geometry to four equivalent Rb and four equivalent Yb atoms. All Rb–Rb bond lengths are 4.63 Å. All Rb–Yb bond lengths are 4.63 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Yb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗