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DOE OSTI2020

Materials Data on Rh3Se8 by Materials Project

Rh3Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rh+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. There are two inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two equivalent Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to three equivalent Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.51 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rh3Se8 by Materials Project

Rh3Se8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded to six Se+1.25- atoms to form RhSe6 octahedra that share corners with eight RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the second Rh+3.33+ site, Rh+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. There are four inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded to three Rh+3.33+ and one Se+1.25- atom to form distorted SeRh3Se tetrahedra that share corners with two equivalent RhSe6 octahedra and corners with three equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 79–80°. The Se–Se bond length is 2.46 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Rh+3.33+ and one Se+1.25- atom. In the third Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.44 Å. In the fourth Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.45 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on RhSe by Materials Project

RhSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded to six equivalent Se atoms to form a mixture of face, edge, and corner-sharing RhSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–Se bond lengths are 2.60 Å. Se is bonded in a 6-coordinate geometry to six equivalent Rh atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rh3Se by Materials Project

Rh3Se is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent Se atoms to form distorted RhRh8Se4 cuboctahedra that share corners with four equivalent SeRh12 cuboctahedra, corners with fourteen RhRh8Se4 cuboctahedra, edges with six equivalent SeRh12 cuboctahedra, edges with twelve RhRh8Se4 cuboctahedra, faces with four equivalent SeRh12 cuboctahedra, and faces with sixteen RhRh8Se4 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.74–2.83 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Rh–Se bond lengths. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Se atoms to form distorted RhRh8Se4 cuboctahedra that share corners with four equivalent SeRh12 cuboctahedra, corners with fourteen RhRh8Se4 cuboctahedra, edges with six equivalent SeRh12 cuboctahedra, edges with twelve equivalent RhRh8Se4 cuboctahedra, faces with four equivalent SeRh12 cuboctahedra, and faces with sixteen RhRh8Se4 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.80 Å) Rh–Se bond lengths. Se is bonded to twelve Rh atoms to form SeRh12 cuboctahedra that share corners with six equivalent SeRh12 cuboctahedra, corners with twelve equivalent RhRh8Se4 cuboctahedra, edges with eighteen RhRh8Se4 cuboctahedra, faces with eight equivalent SeRh12 cuboctahedra, and faces with twelve RhRh8Se4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rh2Se3 by Materials Project

Rh2Se3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rh3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Rh–Se bond distances ranging from 2.47–2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Rh3+ atoms to form a mixture of distorted corner and edge-sharing SeRh4 tetrahedra. In the second Se2- site, Se2- is bonded to four equivalent Rh3+ atoms to form a mixture of distorted corner and edge-sharing SeRh4 trigonal pyramids.

36 MATERIALS SCIENCE↗