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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co7NiP4 by Materials Project

Co7NiP4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Co+1.43+ sites. In the first Co+1.43+ site, Co+1.43+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.13–2.21 Å. In the second Co+1.43+ site, Co+1.43+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. In the third Co+1.43+ site, Co+1.43+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight CoP4 tetrahedra, corners with six CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with two CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.15–2.23 Å. In the fourth Co+1.43+ site, Co+1.43+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight CoP4 tetrahedra, corners with six CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with two CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. In the fifth Co+1.43+ site, Co+1.43+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.25–2.52 Å. In the sixth Co+1.43+ site, Co+1.43+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with six CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.27–2.53 Å. In the seventh Co+1.43+ site, Co+1.43+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with six CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.25–2.53 Å. Ni2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.58 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.43+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to eight Co+1.43+ and one Ni2+ atom. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Co+1.43+ and two equivalent Ni2+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to seven Co+1.43+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Ni9P4 by Materials Project

Co3Ni9P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Co–P bond lengths. In the second Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Co–P bond lengths. In the third Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.18 Å) and one longer (2.26 Å) Co–P bond lengths. There are nine inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.32 Å. In the second Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.33 Å. In the third Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.32 Å. In the fourth Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the eighth Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the ninth Ni1+ site, Ni1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) Ni–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to one Co1+ and eight Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two Co1+ and seven Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Co1+ and eight Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two Co1+ and seven Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNiP by Materials Project

CoNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Co1+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent CoP5 trigonal bipyramids, edges with six equivalent NiP4 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. Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent CoP5 trigonal bipyramids. There are two shorter (2.18 Å) and two longer (2.24 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Co1+ and six equivalent Ni2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Co1+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNiP by Materials Project

CoNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with ten equivalent CoP4 tetrahedra, corners with six equivalent NiP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are two shorter (2.17 Å) and two longer (2.25 Å) Co–P bond lengths. Ni2+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with six equivalent CoP4 tetrahedra, corners with ten equivalent NiP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are one shorter (2.30 Å) and four longer (2.44 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Co1+ and three equivalent Ni2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Co1+ and six equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗