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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2NiSe4 by Materials Project

Fe2NiSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six FeSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–Se bond distances ranging from 2.36–2.61 Å. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six FeSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–Se bond distances ranging from 2.36–2.57 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve FeSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ni–Se bond distances ranging from 2.40–2.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NiSe2)2 by Materials Project

Fe(NiSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent NiSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.43 Å) and four longer (2.48 Å) Fe–Se bond lengths. Ni+2.50+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent NiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–Se bond distances ranging from 2.39–2.52 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 Fe3+ and three equivalent Ni+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNiSe4 by Materials Project

FeNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six Se+1.75- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra and corners with eight equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–Se bond distances ranging from 2.37–2.41 Å. Ni4+ is bonded to six Se+1.75- atoms to form NiSe6 octahedra that share corners with four equivalent NiSe6 octahedra and corners with eight equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are four shorter (2.46 Å) and two longer (2.49 Å) Ni–Se bond lengths. There are two inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni4+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗