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DOE OSTI2020

Materials Data on Na5AsO5 by Materials Project

Na5AsO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.51 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with three equivalent NaO4 trigonal pyramids, an edgeedge with one AsO4 tetrahedra, and edges with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the fourth 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 2.26–2.58 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO5 trigonal bipyramids. All As–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one As5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted ONa3As tetrahedra that share corners with three equivalent ONa6 octahedra, corners with three equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–69°. In the third O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, corners with two equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fourth O2- site, O2- is bonded to four equivalent Na1+ and one As5+ atom to form distorted ONa4As trigonal bipyramids that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, an edgeedge with one ONa6 octahedra, an edgeedge with one ONa3As tetrahedra, and edges with two equivalent ONa4As trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

Materials Data on Na(AsO2)2 by Materials Project

Na(AsO2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na(AsO2)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 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 2.28–2.65 Å. There are four inequivalent As+3.50+ sites. In the first As+3.50+ site, As+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.93 Å. In the second As+3.50+ site, As+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.91 Å. In the third As+3.50+ site, As+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the fourth As+3.50+ site, As+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one As+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one As+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two As+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As+3.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two As+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one As+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsO6 by Materials Project

NaAsO4O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one NaAsO4 sheet oriented in the (0, 0, 1) direction. In the NaAsO4 sheet, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. As is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.74–1.89 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted square co-planar geometry to three equivalent Na and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent As atoms. In the third O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(AsO9)2 by Materials Project

Na5(AsO8)2O2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na5(AsO8)2 framework. In the Na5(AsO8)2 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.37 Å) and two longer (2.60 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.84 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–3.00 Å. As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one As atom. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na and two O atoms. In the eighth O site, O is bonded in a distorted trigonal pyramidal geometry to two equivalent Na and two equivalent As atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(AsO3)2 by Materials Project

Na(AsO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As site, As is bonded to six O atoms to form AsO6 octahedra that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.78–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent As atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7As11O31 by Materials Project

Na7As11O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.76 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with four AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.70 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Na–O bond distances ranging from 2.28–2.64 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.68 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.70 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.63 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.70 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.69 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.94 Å. In the twentieth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. There are thirty-three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of As–O bond distances ranging from 1.80–1.96 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the fourth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the fifth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two NaO5 square pyramids, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.83–1.93 Å. In the sixth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share corners with two NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. In the seventh As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.77–1.86 Å. In the eighth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with three AsO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of As–O bond distances ranging from 1.85–1.92 Å. In the ninth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with three AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the tenth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the eleventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the twelfth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the thirteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of As–O bond distances ranging from 1.83–2.00 Å. In the fourteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the fifteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. In the sixteenth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the seventeenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.83–1.94 Å. In the eighteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the nineteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of As–O bond distances ranging from 1.83–2.00 Å. In the twentieth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. In the twenty-first As5+ site, As5+ is bonded to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsO6 by Materials Project

NaAsO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NaAsO6 sheet oriented in the (1, 0, 0) direction. Na is bonded to five O atoms to form corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) As–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one As, and one O atom. The O–O bond length is 1.65 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent As atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two O atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗