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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3Y by Materials Project

Rb3Y 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 distorted body-centered cubic geometry to four equivalent Rb and four equivalent Y atoms. All Rb–Rb bond lengths are 4.42 Å. All Rb–Y bond lengths are 4.42 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Y is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Y by Materials Project

Rb3Y is Uranium Silicide-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 Y atoms to form distorted RbRb8Y4 cuboctahedra that share corners with twelve equivalent RbRb8Y4 cuboctahedra, edges with eight equivalent YRb12 cuboctahedra, edges with sixteen RbRb8Y4 cuboctahedra, faces with four equivalent YRb12 cuboctahedra, and faces with fourteen RbRb8Y4 cuboctahedra. There are four shorter (4.45 Å) and four longer (4.59 Å) Rb–Rb bond lengths. All Rb–Y bond lengths are 4.59 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Y atoms to form distorted RbRb8Y4 cuboctahedra that share corners with four equivalent RbRb8Y4 cuboctahedra, corners with eight equivalent YRb12 cuboctahedra, edges with twenty-four RbRb8Y4 cuboctahedra, faces with six equivalent YRb12 cuboctahedra, and faces with twelve RbRb8Y4 cuboctahedra. All Rb–Y bond lengths are 4.45 Å. Y is bonded to twelve Rb atoms to form YRb12 cuboctahedra that share corners with four equivalent YRb12 cuboctahedra, corners with eight equivalent RbRb8Y4 cuboctahedra, edges with eight equivalent YRb12 cuboctahedra, edges with sixteen equivalent RbRb8Y4 cuboctahedra, faces with four equivalent YRb12 cuboctahedra, and faces with fourteen RbRb8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Y(PO4)2 by Materials Project

Rb3Y(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 seven O2- atoms. There are one shorter (2.78 Å) and six longer (2.95 Å) Rb–O bond lengths. 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 YO6 octahedra. There are six shorter (3.27 Å) and six longer (3.40 Å) Rb–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Y–O bond lengths are 2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.52 Å) and three longer (1.57 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 2-coordinate geometry to three Rb1+, one Y3+, and one P5+ atom.

36 MATERIALS SCIENCE↗