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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnPS3 by Materials Project

ZnPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZnPS3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form edge-sharing ZnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.59 Å) Zn–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGaPS by Materials Project

ZnGaPS is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to one P3- and three equivalent S2- atoms to form ZnPS3 tetrahedra that share corners with six equivalent ZnPS3 tetrahedra and corners with six equivalent GaP3S tetrahedra. The Zn–P bond length is 2.37 Å. All Zn–S bond lengths are 2.39 Å. Ga3+ is bonded to three equivalent P3- and one S2- atom to form GaP3S tetrahedra that share corners with six equivalent ZnPS3 tetrahedra and corners with six equivalent GaP3S tetrahedra. All Ga–P bond lengths are 2.36 Å. The Ga–S bond length is 2.37 Å. P3- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form PZnGa3 tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SZn3Ga tetrahedra. S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SZn3Ga tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SZn3Ga tetrahedra.

36 MATERIALS SCIENCE↗