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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2AsH15O11 by Materials Project

Na2AsH15O11 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Na2AsH15O11 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. There are fifteen 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 (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth 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 distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsH4O5 by Materials Project

NaAsH4O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.45–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.46–2.77 Å. There are two 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. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–65°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one As5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsH4O5 by Materials Project

NaAsH4O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of As–O bond distances ranging from 1.68–1.76 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 (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one As5+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3As3(HO5)2 by Materials Project

Na3As3(HO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four AsO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.31 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.44–2.87 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.41 Å) Na–O bond lengths. 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 three equivalent NaO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.92 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 square pyramid, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAs3H2O9 by Materials Project

NaAs3H2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with five AsO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Na–O bond distances ranging from 2.34–2.68 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 two equivalent AsO6 octahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of As–O bond distances ranging from 1.65–1.77 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of As–O bond distances ranging from 1.85–1.88 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of As–O bond distances ranging from 1.67–1.76 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 (1.04 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one As5+, and one H1+ atom. 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 trigonal planar geometry to one Na1+ and two equivalent As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3As4H5O14 by Materials Project

Na3H5As4O14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the second 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 2.35–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.97 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.80–1.94 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.81–1.95 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two As5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two As5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two As5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗