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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co2P by Materials Project

Co2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with six equivalent CoP4 tetrahedra, corners with ten equivalent CoP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, and edges with six equivalent CoP5 trigonal bipyramids. There are one shorter (2.28 Å) and four longer (2.44 Å) Co–P bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with ten equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with six equivalent CoP5 trigonal bipyramids. There are two shorter (2.15 Å) and two longer (2.26 Å) Co–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoP2 by Materials Project

CoP2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six P1- atoms to form CoP6 octahedra that share corners with eight equivalent CoP6 octahedra, corners with six PCo3P tetrahedra, and edges with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–P bond distances ranging from 2.20–2.29 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Co2+ and one P1- atom to form distorted PCo3P tetrahedra that share corners with three equivalent CoP6 octahedra, corners with thirteen PCo3P tetrahedra, and an edgeedge with one PCo3P tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The P–P bond length is 2.23 Å. In the second P1- site, P1- is bonded to three equivalent Co2+ and one P1- atom to form distorted PCo3P tetrahedra that share corners with three equivalent CoP6 octahedra, corners with thirteen PCo3P tetrahedra, and an edgeedge with one PCo3P tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoP3 by Materials Project

CoP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Co1+ is bonded to six equivalent P+0.33- atoms to form CoP6 octahedra that share corners with six equivalent CoP6 octahedra and corners with twelve equivalent PCo2P2 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–P bond lengths are 2.22 Å. P+0.33- is bonded to two equivalent Co1+ and two equivalent P+0.33- atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten equivalent PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.35 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2P by Materials Project

Co2P is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five equivalent P3- atoms. There are a spread of Co–P bond distances ranging from 2.26–2.54 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.

36 MATERIALS SCIENCE↗