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DOE OSTI2020

Materials Data on CrCo3(PO4)4 by Materials Project

CrCo3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cr6+ is bonded to six O2- atoms to form CrO6 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 48–49°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ 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 1.95–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.88–2.11 Å. In the third Co2+ site, Co2+ 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 1.92–2.24 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 CrO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. 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 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with two CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCo3 by Materials Project

Co3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Co atoms to form CrCo12 cuboctahedra that share corners with twelve equivalent CrCo12 cuboctahedra, edges with twenty-four equivalent CoCr4Co8 cuboctahedra, faces with six equivalent CrCo12 cuboctahedra, and faces with twelve equivalent CoCr4Co8 cuboctahedra. All Cr–Co bond lengths are 2.46 Å. Co is bonded to four equivalent Cr and eight equivalent Co atoms to form CoCr4Co8 cuboctahedra that share corners with twelve equivalent CoCr4Co8 cuboctahedra, edges with eight equivalent CrCo12 cuboctahedra, edges with sixteen equivalent CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with fourteen equivalent CoCr4Co8 cuboctahedra. All Co–Co bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCo3 by Materials Project

Co3Cr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve Co atoms to form CrCo12 cuboctahedra that share corners with six equivalent CrCo12 cuboctahedra, corners with twelve CoCr4Co8 cuboctahedra, edges with eighteen CoCr4Co8 cuboctahedra, faces with eight equivalent CrCo12 cuboctahedra, and faces with twelve CoCr4Co8 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.50 Å) Cr–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Cr and eight Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.51 Å. In the second Co site, Co is bonded to four equivalent Cr and eight equivalent Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve equivalent CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra. In the third Co site, Co is bonded to four equivalent Cr and eight equivalent Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve equivalent CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCo3 by Materials Project

Co3Cr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Co atoms to form CrCr6Co6 cuboctahedra that share corners with six equivalent CrCr6Co6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent CrCr6Co6 cuboctahedra, edges with twelve equivalent CoCr3Co9 cuboctahedra, faces with six equivalent CrCr6Co6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Cr–Cr bond lengths are 2.50 Å. All Cr–Co bond lengths are 2.46 Å. 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 CrCr6Co6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent CrCr6Co6 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 three equivalent Cr and nine Co atoms to form CoCr3Co9 cuboctahedra that share corners with eighteen equivalent CoCr3Co9 cuboctahedra, edges with six equivalent CrCr6Co6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent CrCr6Co6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗