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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co3As2(HO)16 by Materials Project

Co3As2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Co3As2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.19 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, one As5+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2AsHO5 by Materials Project

Co2(OH)(AsO4) crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ 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 2.09–2.27 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form 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 54–66°. There are a spread of Co–O bond distances ranging from 2.02–2.12 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 56–64°. All As–O bond lengths are 1.73 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ 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.

36 MATERIALS SCIENCE↗