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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6Zn3As4H6O19 by Materials Project

Na6Zn3As4H6O19 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. 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 2.30–2.71 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 2.39–2.55 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 Å. There are four 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 ZnO4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.70 Å) and three longer (1.74 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.68 Å) and three longer (1.74 Å) As–O bond length. There are two inequivalent H1+ sites. In the first 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 second 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+, one Zn2+, and one As5+ atom to form a mixture of distorted corner and edge-sharing ONa2ZnAs tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to three equivalent Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted ONa3As tetrahedra that share corners with three equivalent ONa3As tetrahedra and edges with three equivalent ONa2ZnAs tetrahedra. In the ninth O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn4As3H12O19 by Materials Project

Na3Zn4As3H12O19 crystallizes in the trigonal R3c 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 NaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There is one shorter (1.98 Å) and three longer (1.99 Å) Zn–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent H1+ sites. In the first 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 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnAs(H2O3)2 by Materials Project

NaZnAs(H2O3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent H1+ and six O2- atoms to form NaH2O6 hexagonal bipyramids that share corners with four equivalent NaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. Both Na–H bond lengths are 2.26 Å. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaH2O6 hexagonal bipyramids, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaH2O6 hexagonal bipyramid, a cornercorner with one NaO6 octahedra, and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaH2O6 hexagonal bipyramid, a cornercorner with one NaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are six 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 two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnAs(H2O3)2 by Materials Project

NaZnAs(H2O3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are two shorter (2.23 Å) and two longer (2.28 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.30–2.75 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.08 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. 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 (1.00 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 two Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 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.

36 MATERIALS SCIENCE↗