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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3Dy by Materials Project

Rb3Dy 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 Dy atoms. All Rb–Rb bond lengths are 4.41 Å. All Rb–Dy bond lengths are 4.41 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Dy is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Dy by Materials Project

Rb3Dy is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Dy atoms to form distorted RbRb8Dy4 cuboctahedra that share corners with twelve equivalent RbRb8Dy4 cuboctahedra, edges with eight equivalent DyRb12 cuboctahedra, edges with sixteen equivalent RbRb8Dy4 cuboctahedra, faces with four equivalent DyRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Dy4 cuboctahedra. All Rb–Rb bond lengths are 4.52 Å. All Rb–Dy bond lengths are 4.52 Å. Dy is bonded to twelve equivalent Rb atoms to form DyRb12 cuboctahedra that share corners with twelve equivalent DyRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Dy4 cuboctahedra, faces with six equivalent DyRb12 cuboctahedra, and faces with twelve equivalent RbRb8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Dy by Materials Project

Rb3Dy is beta Cu3Ti-like 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 Dy atoms to form distorted RbRb8Dy4 cuboctahedra that share corners with four equivalent DyRb12 cuboctahedra, corners with fourteen equivalent RbRb8Dy4 cuboctahedra, edges with six equivalent DyRb12 cuboctahedra, edges with twelve equivalent RbRb8Dy4 cuboctahedra, faces with four equivalent DyRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Dy4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.39–4.69 Å. There are two shorter (4.51 Å) and two longer (4.54 Å) Rb–Dy bond lengths. Dy is bonded to twelve equivalent Rb atoms to form DyRb12 cuboctahedra that share corners with six equivalent DyRb12 cuboctahedra, corners with twelve equivalent RbRb8Dy4 cuboctahedra, edges with eighteen equivalent RbRb8Dy4 cuboctahedra, faces with eight equivalent DyRb12 cuboctahedra, and faces with twelve equivalent RbRb8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Dy(PO4)2 by Materials Project

Rb3Dy(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 1-coordinate geometry to seven O2- atoms. There are one shorter (2.74 Å) and six longer (3.00 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 DyO6 octahedra. There are six shorter (3.37 Å) and six longer (3.40 Å) Rb–O bond lengths. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Dy–O bond lengths are 2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent DyO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 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 Dy3+, and one P5+ atom.

36 MATERIALS SCIENCE↗