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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbYb(WO4)2 by Materials Project

RbYb(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent YbO6 octahedra. There are six shorter (3.30 Å) and six longer (3.59 Å) Rb–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Yb–O bond lengths are 2.29 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent YbO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.80 Å) and three longer (1.82 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Yb3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYb(PO3)4 by Materials Project

RbYb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.42 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.49 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Yb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Yb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Yb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYb(WO4)2 by Materials Project

RbYb(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.10 Å. Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.39 Å) Yb–O bond lengths. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Yb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Yb3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Yb3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYb by Materials Project

RbYb is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rb is bonded to six equivalent Rb and six equivalent Yb atoms to form RbRb6Yb6 cuboctahedra that share corners with eighteen equivalent RbRb6Yb6 cuboctahedra, edges with six equivalent RbRb6Yb6 cuboctahedra, edges with twelve equivalent YbRb6Yb6 cuboctahedra, faces with eight equivalent RbRb6Yb6 cuboctahedra, and faces with twelve equivalent YbRb6Yb6 cuboctahedra. All Rb–Rb bond lengths are 4.26 Å. All Rb–Yb bond lengths are 4.52 Å. Yb is bonded to six equivalent Rb and six equivalent Yb atoms to form YbRb6Yb6 cuboctahedra that share corners with eighteen equivalent YbRb6Yb6 cuboctahedra, edges with six equivalent YbRb6Yb6 cuboctahedra, edges with twelve equivalent RbRb6Yb6 cuboctahedra, faces with eight equivalent YbRb6Yb6 cuboctahedra, and faces with twelve equivalent RbRb6Yb6 cuboctahedra. All Yb–Yb bond lengths are 4.26 Å.

36 MATERIALS SCIENCE↗