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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co3Ni(PO4)4 by Materials Project

Co3Ni(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Co–O bond distances ranging from 1.91–2.25 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.95–2.17 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Co–O bond distances ranging from 1.94–2.20 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ni–O bond distances ranging from 1.95–2.23 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, corners with two equivalent NiO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+3.33+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co+3.33+, one Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Ni by Materials Project

Co3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded to eight equivalent Co and four equivalent Ni atoms to form CoCo8Ni4 cuboctahedra that share corners with twelve equivalent CoCo8Ni4 cuboctahedra, edges with eight equivalent NiCo12 cuboctahedra, edges with sixteen equivalent CoCo8Ni4 cuboctahedra, faces with four equivalent NiCo12 cuboctahedra, and faces with fourteen equivalent CoCo8Ni4 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.48 Å. Ni is bonded to twelve equivalent Co atoms to form NiCo12 cuboctahedra that share corners with twelve equivalent NiCo12 cuboctahedra, edges with twenty-four equivalent CoCo8Ni4 cuboctahedra, faces with six equivalent NiCo12 cuboctahedra, and faces with twelve equivalent CoCo8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Ni by Materials Project

Co3Ni is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent NiCo6Ni6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent NiCo6Ni6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.50 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Co and three equivalent Ni atoms to form CoCo9Ni3 cuboctahedra that share corners with eighteen equivalent CoCo9Ni3 cuboctahedra, edges with six equivalent NiCo6Ni6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent NiCo6Ni6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.50 Å. All Co–Ni bond lengths are 2.51 Å. Ni is bonded to six equivalent Co and six equivalent Ni atoms to form NiCo6Ni6 cuboctahedra that share corners with six equivalent NiCo6Ni6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent NiCo6Ni6 cuboctahedra, edges with twelve equivalent CoCo9Ni3 cuboctahedra, faces with six equivalent NiCo6Ni6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗