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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2Zn3S4 by Materials Project

Na2Zn3S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Na–S bond distances ranging from 3.05–3.48 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.48 Å) Zn–S bond lengths. S2- is bonded in a 7-coordinate geometry to four equivalent Na1+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn3S4 by Materials Project

Na2Zn3S4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.80–3.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.49 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to four equivalent S2- atoms. There are two shorter (2.18 Å) and two longer (3.16 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Zn2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗