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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2ZnH4(SeO5)2 by Materials Project

Na2ZnH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.98 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. There are two 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 (1.71 Å) H–O bond length. In the second 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. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.65 Å) and three longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zn2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn2HSe2O7 by Materials Project

NaZn2HSe2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 63–78°. There are three shorter (2.33 Å) and one longer (2.38 Å) Na–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent NaO4 tetrahedra and edges with four ZnO6 octahedra. There are two shorter (2.04 Å) and four longer (2.18 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.22 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Zn2+, and one Se4+ atom to form distorted corner-sharing ONaZn2Se tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn3H4(Se2O7)2 by Materials Project

Na2Zn3H4(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na2Zn3H4(Se2O7)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.36 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.45 Å. 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 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a T-shaped geometry to one Na1+, one Zn2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗