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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaZr2SN2Cl by Materials Project

NaZr2N2SCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form edge-sharing NaS3Cl3 octahedra. There are a spread of Na–S bond distances ranging from 2.81–2.87 Å. There are a spread of Na–Cl bond distances ranging from 2.74–2.82 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3-, two equivalent S2-, and one Cl1- atom. There are a spread of Zr–N bond distances ranging from 2.17–2.20 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Zr–S bond lengths. The Zr–Cl bond length is 2.97 Å. In the second Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to four N3-, one S2-, and two equivalent Cl1- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.18 Å. The Zr–S bond length is 2.73 Å. There are one shorter (2.91 Å) and one longer (3.01 Å) Zr–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four equivalent SNa3Zr3 octahedra, corners with six NZr4 tetrahedra, an edgeedge with one SNa3Zr3 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with two equivalent SNa3Zr3 octahedra, corners with six NZr4 tetrahedra, edges with two equivalent SNa3Zr3 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–49°. S2- is bonded to three equivalent Na1+ and three Zr4+ atoms to form distorted SNa3Zr3 octahedra that share corners with two equivalent SNa3Zr3 octahedra, corners with six NZr4 tetrahedra, edges with three equivalent SNa3Zr3 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZr2SN2Cl by Materials Project

NaZr2N2SCl crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form NaS3Cl3 octahedra that share corners with three equivalent ZrN4Cl3 trigonal pyramids, edges with six equivalent NaS3Cl3 octahedra, and edges with three equivalent ZrN4Cl3 trigonal pyramids. All Na–S bond lengths are 2.76 Å. All Na–Cl bond lengths are 2.84 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and three equivalent Cl1- atoms to form distorted ZrN4Cl3 trigonal pyramids that share corners with three equivalent NaS3Cl3 octahedra, edges with three equivalent NaS3Cl3 octahedra, and edges with six equivalent ZrN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.07 Å) and three longer (2.15 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 3.01 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent S2- atoms. There are three shorter (2.20 Å) and one longer (2.34 Å) Zr–N bond lengths. All Zr–S bond lengths are 2.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with three equivalent SNa3Zr3 octahedra, corners with six equivalent NZr4 tetrahedra, edges with three equivalent SNa3Zr3 octahedra, and edges with three equivalent NZr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 24°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three equivalent SNa3Zr3 octahedra, corners with six equivalent NZr4 trigonal pyramids, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. S2- is bonded to three equivalent Na1+ and three equivalent Zr4+ atoms to form distorted SNa3Zr3 octahedra that share corners with three equivalent NZr4 tetrahedra, corners with three equivalent NZr4 trigonal pyramids, edges with six equivalent SNa3Zr3 octahedra, and edges with three equivalent NZr4 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗