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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2CoSe4 by Materials Project

Fe2CoSe4 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 in a 6-coordinate geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.32–2.79 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.32–2.81 Å. Co2+ is bonded to six Se2- atoms to form distorted corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of Co–Se bond distances ranging from 2.37–2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Co2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(CoSe2)2 by Materials Project

Fe(CoSe2)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 CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.45 Å) and four longer (2.50 Å) Fe–Se bond lengths. Co+2.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent CoSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–Se bond distances ranging from 2.35–2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Co+2.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Co+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2CoSe4 by Materials Project

Fe2CoSe4 crystallizes in the monoclinic Cm 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 FeSe6 octahedra, corners with six equivalent CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.44 Å) and five longer (2.48 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Se bond distances ranging from 2.37–2.49 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Se bond distances ranging from 2.36–2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Fe3+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2CoSe4 by Materials Project

Fe2CoSe4 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 six equivalent CoSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–Se bond distances ranging from 2.36–2.59 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are two shorter (2.41 Å) and four longer (2.44 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Fe3+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoSe2 by Materials Project

CoFeSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with six equivalent FeSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Fe–Se bond lengths are 2.44 Å. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with six equivalent CoSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–Se bond lengths are 2.45 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Fe2+ and three equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(CoSe2)2 by Materials Project

Fe(CoSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–Se bond distances ranging from 2.35–2.51 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, corners with six equivalent CoSe6 octahedra, edges with two equivalent CoSe6 octahedra, a faceface with one FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.42–2.45 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.52 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two Co+2.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Co+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Co+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Fe3+ and four Co+2.50+ atoms.

36 MATERIALS SCIENCE↗