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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbIn(MoO4)2 by Materials Project

RbIn(MoO4)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 MoO4 tetrahedra, and faces with two equivalent InO6 octahedra. There are six shorter (3.13 Å) and six longer (3.45 Å) Rb–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All In–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one In3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbIn(MoO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5In(MoO4)4 by Materials Project

Rb5In(MoO4)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.97 Å) and two longer (3.03 Å) Rb–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗