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DOE OSTI2020

Materials Data on Co(AsO3)2 by Materials Project

CoAs2O6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–O bond lengths are 2.16 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.86 Å. O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co3(AsO4)2 by Materials Project

Co3(AsO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.08 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO5 square pyramid, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.86–2.05 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with two AsO4 tetrahedra, a cornercorner with one AsO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.86–2.19 Å. In the fourth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with two AsO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–O bond distances ranging from 2.03–2.13 Å. In the fifth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two AsO4 tetrahedra, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, an edgeedge with one CoO5 square pyramid, an edgeedge with one CoO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.81–2.17 Å. In the sixth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share a cornercorner with one CoO5 square pyramid, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the seventh Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO5 square pyramid, corners with two AsO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.93–2.31 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO5 square pyramid, a cornercorner with one AsO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, an edgeedge with one CoO5 square pyramid, an edgeedge with one AsO4 tetrahedra, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one AsO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.94–2.32 Å. In the ninth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.70–2.17 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CoO5 square pyramids, corners with two CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two CoO5 square pyramids, corners with two CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fourth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.86 Å. In the fifth As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.92 Å. In the sixth As5+ site, As5+ is bonded to five O2- atoms to form distorted AsO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CoO4 tetrahedra, corners with two CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.78–1.89 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Co2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co8As3O16 by Materials Project

Co8As3O16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Co+2.12+ sites. In the first Co+2.12+ site, Co+2.12+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are four shorter (2.13 Å) and two longer (2.18 Å) Co–O bond lengths. In the second Co+2.12+ site, Co+2.12+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Co–O bond distances ranging from 2.06–2.19 Å. In the third Co+2.12+ site, Co+2.12+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.12 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share edges with ten CoO6 octahedra. There is four shorter (1.87 Å) and two longer (1.88 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+2.12+ and one As5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+2.12+ and one As5+ atom. In the third O2- site, O2- is bonded to four Co+2.12+ and one As5+ atom to form OCo4As square pyramids that share corners with three equivalent OCo4As square pyramids and edges with three equivalent OCo5 square pyramids. In the fourth O2- site, O2- is bonded to five Co+2.12+ atoms to form OCo5 square pyramids that share corners with two equivalent OCo5 square pyramids and edges with three equivalent OCo4As square pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.12+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.12+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co2As2O5 by Materials Project

Co2As2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one CoO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.30 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. There are a spread of Co–O bond distances ranging from 1.99–2.04 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, edges with four CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, edges with four CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.06–2.20 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.88 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two As3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As3+ atom. In the seventh O2- site, O2- is bonded to three Co2+ and one As3+ atom to form a mixture of corner and edge-sharing OCo3As trigonal pyramids. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the ninth O2- site, O2- is bonded to three Co2+ and one As3+ atom to form a mixture of corner and edge-sharing OCo3As trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one As3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoAsO5 by Materials Project

CoAsO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CoAsO5 sheets oriented in the (0, 0, 1) direction. In one of the CoAsO5 sheets, there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.67–2.05 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.69–2.11 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Co and one As atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one Co atom. In the ninth O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the tenth O site, O is bonded in a single-bond geometry to one As atom. In one of the CoAsO5 sheets, there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.65–2.14 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.06 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of As–O bond distances ranging from 1.66–1.77 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the ninth O site, O is bonded in a single-bond geometry to one Co atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Co and one As atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co2As2O9 by Materials Project

Co2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.19 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.72–2.27 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co2As2O7 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 Co2As2O7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co2As2O7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co2As2O7 by Materials Project

Co2As2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five AsO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 2.07–2.41 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.21 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six AsO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.99–2.17 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.33 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of As–O bond distances ranging from 1.66–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with five CoO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are a spread of As–O bond distances ranging from 1.72–1.79 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two As5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(AsO2)2 by Materials Project

Co(AsO2)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are four shorter (2.07 Å) and two longer (2.19 Å) Co–O bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.76 Å) and two longer (1.89 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co2AsO5 by Materials Project

Co2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.28 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent CoO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with four equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–68°. There is three shorter (1.72 Å) and one longer (1.76 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.50+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020