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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoPSe by Materials Project

CoPSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form CoP3Se3 octahedra that share corners with ten equivalent CoP3Se3 octahedra, corners with three equivalent PCo3Se tetrahedra, corners with three equivalent SeCo3P tetrahedra, and an edgeedge with one CoP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–P bond distances ranging from 2.22–2.25 Å. There are a spread of Co–Se bond distances ranging from 2.39–2.44 Å. P1- is bonded to three equivalent Co3+ and one Se2- atom to form PCo3Se tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with four equivalent PCo3Se tetrahedra, corners with nine equivalent SeCo3P tetrahedra, and an edgeedge with one PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. The P–Se bond length is 2.36 Å. Se2- is bonded to three equivalent Co3+ and one P1- atom to form SeCo3P tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent SeCo3P tetrahedra, and corners with nine equivalent PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPSe by Materials Project

CoPSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form CoP3Se3 octahedra that share corners with twelve equivalent CoP3Se3 octahedra, corners with three equivalent PCo3Se tetrahedra, and corners with three equivalent SeCo3P tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Co–P bond lengths are 2.28 Å. All Co–Se bond lengths are 2.39 Å. P1- is bonded to three equivalent Co3+ and one Se2- atom to form PCo3Se tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent PCo3Se tetrahedra, and corners with nine equivalent SeCo3P tetrahedra. The corner-sharing octahedral tilt angles are 78°. The P–Se bond length is 2.33 Å. Se2- is bonded to three equivalent Co3+ and one P1- atom to form SeCo3P tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent SeCo3P tetrahedra, and corners with nine equivalent PCo3Se tetrahedra. The corner-sharing octahedral tilt angles are 80°.

36 MATERIALS SCIENCE↗