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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaAsO3 by Materials Project

NaAsO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five AsO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with five AsO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six AsO4 tetrahedra and edges with six NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NaO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NaO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of As–O bond distances ranging from 1.66–1.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the fifth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4As2O7 by Materials Project

Na4As2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.88 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with five equivalent NaO5 trigonal bipyramids. There is three shorter (1.70 Å) and one longer (1.84 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsO2 by Materials Project

NaAsO2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaAsO2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsO2 by Materials Project

NaAsO2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaAsO2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AsO4 by Materials Project

Na3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.39 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve NaO4 tetrahedra. All As–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra.

36 MATERIALS SCIENCE↗