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All sourcesNASA NTRSDOE OSTI
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 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↗