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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1283447
- Report Number(s):
- mp-679669
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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