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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni(RhSe2)2 by Materials Project

Ni(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Se bond distances ranging from 2.48–2.61 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.50 Å) and four longer (2.52 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rh3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rh3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(RhSe2)2 by Materials Project

Co(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Rh–Se bond distances ranging from 2.47–2.60 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (2.47 Å) and four longer (2.50 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rh3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rh3+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(RhSe2)2 by Materials Project

Cr(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (2.58 Å) and two longer (2.62 Å) Cr–Se bond lengths. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–Se bond distances ranging from 2.47–2.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr2+ and three equivalent Rh3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr2+ and three equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu(RhSe2)4 by Materials Project

FeCu(RhSe2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–Se bond lengths are 2.40 Å. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, and edges with six equivalent RhSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.53 Å) Rh–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Rh3+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SeCuRh3 trigonal pyramids. In the second Se2- site, Se2- is bonded to one Fe3+ and three equivalent Rh3+ atoms to form distorted SeFeRh3 trigonal pyramids that share corners with twelve SeCuRh3 trigonal pyramids and edges with three equivalent SeFeRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhSe2 by Materials Project

RhSe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with four equivalent RhSe6 octahedra, corners with two equivalent SeRh3Se tetrahedra, and edges with four equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.48–2.55 Å. In the second Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with eight RhSe6 octahedra, a cornercorner with one SeRh3Se tetrahedra, and edges with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.45–2.53 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rh4+ and one Se2- atom. The Se–Se bond length is 2.56 Å. In the second Se2- site, Se2- is bonded to three equivalent Rh4+ and one Se2- atom to form distorted SeRh3Se tetrahedra that share corners with three RhSe6 octahedra and corners with six equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–81°. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Rh4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Rh4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(RhSe2)2 by Materials Project

Fe(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.49 Å) and four longer (2.57 Å) Fe–Se bond lengths. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Rh–Se bond distances ranging from 2.48–2.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+ and three equivalent Rh3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(RhSe2)2 by Materials Project

CuRh2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh+3.50+ is bonded to six equivalent Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six equivalent RhSe6 octahedra. All Rh–Se bond lengths are 2.51 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.42 Å. Se2- is bonded to three equivalent Rh+3.50+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SeCuRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt3(RhSe5)2 by Materials Project

(RhSe2)2(PtSe2)3 is Calaverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three PtSe2 sheets oriented in the (0, 0, 1) direction and two RhSe2 sheets oriented in the (0, 0, 1) direction. In each PtSe2 sheet, Pt+4.67+ is bonded to six Se2- atoms to form edge-sharing PtSe6 octahedra. There are three shorter (2.53 Å) and three longer (2.54 Å) Pt–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Pt+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Pt+4.67+ atoms. In each RhSe2 sheet, Rh3+ is bonded to six Se2- atoms to form edge-sharing RhSe6 octahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Rh–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Rh3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗