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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbVBr3 by Materials Project

RbVBr3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.76–4.22 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six equivalent Br1- atoms to form face-sharing VBr6 octahedra. All V–Br bond lengths are 2.65 Å. In the second V2+ site, V2+ is bonded to six equivalent Br1- atoms to form face-sharing VBr6 octahedra. There are three shorter (2.64 Å) and three longer (2.65 Å) V–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbVBr3 by Materials Project

RbVBr3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six VBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six VBr6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Rb–Br bond distances ranging from 3.75–4.15 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. In the second V2+ site, V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbVBr3 by Materials Project

RbVBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent VBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent VBr6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.78 Å) and six longer (3.97 Å) Rb–Br bond lengths. V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3V2Br9 by Materials Project

Rb3V2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent VBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent VBr6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Rb–Br bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent VBr6 octahedra. There are six shorter (3.78 Å) and six longer (3.80 Å) Rb–Br bond lengths. V3+ is bonded to six Br1- atoms to form VBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one VBr6 octahedra. There are three shorter (2.49 Å) and three longer (2.62 Å) V–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Rb1+ and one V3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗