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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaZnAsO4 by Materials Project

NaZnAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.37–2.88 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four ZnO4 tetrahedra, corners with six AsO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. In the third 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 2.38–2.44 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 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 NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.72 Å) and three longer (1.73 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 two equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–71°. There is one shorter (1.72 Å) and three longer (1.73 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 two equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–67°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 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 Na1+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnAsO4 by Materials Project

NaZnAsO4 crystallizes in the hexagonal P6_3 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 NaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, corners with six equivalent AsO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.48 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra, edges with three equivalent ZnO4 tetrahedra, and a faceface with one NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.56 Å) Na–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–67°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded to two Na1+, one Zn2+, and one As5+ atom to form distorted edge-sharing ONa2ZnAs trigonal pyramids. 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 distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Zn3As4O19 by Materials Project

Na6Zn3As4O19 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with three AsO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. 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 2.33–2.84 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–76°. There are a spread of Zn–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and edges with three equivalent NaO6 octahedra. There is one shorter (1.69 Å) and three longer (1.73 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.69 Å) and three longer (1.75 Å) As–O bond length. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.67 Å) and three longer (1.74 Å) As–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one As atom to form corner-sharing ONa3As tetrahedra. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Zn, and one As atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Zn, and one As atom. In the sixth O site, O is bonded to three equivalent Na and one As atom to form distorted corner-sharing ONa3As tetrahedra. In the seventh O site, O is bonded in a linear geometry to two Na atoms. In the eighth O site, O is bonded to three equivalent Na and one As atom to form distorted corner-sharing ONa3As tetrahedra. In the ninth O site, O is bonded to three equivalent Na and one As atom to form distorted corner-sharing ONa3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn3As3O16 by Materials Project

Na3Zn3As3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.64 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.76 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom.

36 MATERIALS SCIENCE↗