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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co3Cu(PO4)4 by Materials Project

Co3Cu(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 octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.93–2.24 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent CuO6 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 1.92–2.20 Å. In the third 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 octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.93–2.21 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 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 Cu–O bond distances ranging from 1.91–2.30 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 CuO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. 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 49–54°. 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 CuO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ 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 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 Cu2+, 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 Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 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 Cu2+, 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 Co3Cu by Materials Project

Co3Cu is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Cu atoms to form CoCo8Cu4 cuboctahedra that share corners with twelve equivalent CoCo8Cu4 cuboctahedra, edges with eight equivalent CuCo12 cuboctahedra, edges with sixteen CoCo8Cu4 cuboctahedra, faces with four equivalent CuCo12 cuboctahedra, and faces with fourteen CoCo8Cu4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.51 Å) Co–Co bond lengths. All Co–Cu bond lengths are 2.51 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Cu atoms to form CoCo8Cu4 cuboctahedra that share corners with four equivalent CoCo8Cu4 cuboctahedra, corners with eight equivalent CuCo12 cuboctahedra, edges with twenty-four CoCo8Cu4 cuboctahedra, faces with six equivalent CuCo12 cuboctahedra, and faces with twelve CoCo8Cu4 cuboctahedra. All Co–Cu bond lengths are 2.50 Å. Cu is bonded to twelve Co atoms to form CuCo12 cuboctahedra that share corners with four equivalent CuCo12 cuboctahedra, corners with eight equivalent CoCo8Cu4 cuboctahedra, edges with eight equivalent CuCo12 cuboctahedra, edges with sixteen equivalent CoCo8Cu4 cuboctahedra, faces with four equivalent CuCo12 cuboctahedra, and faces with fourteen CoCo8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗