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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
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.