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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 Co3(AsO4)2 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 Co3(AsO4)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co3(AsO4)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeCoBi2(AsO6)2 by Materials Project

FeCoBi2(AsO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.13 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.76–2.15 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.84 Å. In the second Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.87 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 two FeO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There is one shorter (1.70 Å) and three longer (1.73 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 two FeO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+, one Bi4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Bi4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom.

36 MATERIALS SCIENCE↗