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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on As3(HO2)5 by Materials Project

As3(HO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form corner-sharing AsO6 octahedra. There is two shorter (1.79 Å) and four longer (1.90 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the third 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 one As5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As3HO6 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 As3HO6 by Materials Project

As3O5(OH) crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent As+3.67+ sites. In the first As+3.67+ site, As+3.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.99 Å. In the second As+3.67+ site, As+3.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.80–2.17 Å. In the third As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.93 Å. In the fourth As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.89 Å. In the fifth As+3.67+ site, As+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the sixth As+3.67+ site, As+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+3.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two As+3.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As+3.67+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two As+3.67+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As+3.67+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+3.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two As+3.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one As+3.67+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As14H6O31 by Materials Project

As14H6O31 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.84 Å. In the second As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.83 Å) As–O bond length. In the third As4+ site, As4+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.87 Å. In the fourth As4+ site, As4+ is bonded to four O2- atoms to form distorted corner-sharing AsO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.80 Å) As–O bond length. In the fifth As4+ site, As4+ is bonded to five O2- atoms to form corner-sharing AsO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. In the sixth As4+ site, As4+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one AsO4 tetrahedra and corners with two equivalent AsO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.76–1.85 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As4+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one As4+ and one H1+ atom.

36 MATERIALS SCIENCE↗