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DOE OSTI2020

Materials Data on CoPO4 by Materials Project

CoPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoPO4 by Materials Project

CoPO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 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 four CoO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoPO4 by Materials Project

CoPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoPO4 by Materials Project

CoPO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.88 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 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 four CoO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoPO4 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