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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 CoNi(PO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNi2(PO4)2 by Materials Project

CoNi2(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Co–O bond distances ranging from 2.01–2.24 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ni–O bond distances ranging from 2.03–2.21 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Ni–O bond distances ranging from 2.09–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four NiO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co2+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗