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DOE OSTI2020

Materials Data on AsO2 by Materials Project

AsO2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AsO2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) As–O bond length. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.76 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two As atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AsO2)2 by Materials Project

Zn(AsO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Zn(AsO2)2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are two 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 1.80–1.85 Å. In the second 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 1.79–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(AsO2)2 by Materials Project

CuAs2O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are four shorter (1.96 Å) and two longer (2.61 Å) Cu–O bond lengths. As+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent As+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu1+ and one As+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(AsO2)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↗