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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GaPS4 by Materials Project

GaPS4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one GaPS4 sheet oriented in the (1, 0, 0) direction. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and an edgeedge with one GaS4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.07 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga5(PS)3 by Materials Project

Ga5(PS)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one P3- and three S2- atoms to form corner-sharing GaPS3 tetrahedra. The Ga–P bond length is 2.39 Å. There are one shorter (2.23 Å) and two longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four P3- atoms to form corner-sharing GaP4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.39 Å) Ga–P bond lengths. In the third Ga3+ site, Ga3+ is bonded to three P3- and one S2- atom to form corner-sharing GaP3S tetrahedra. All Ga–P bond lengths are 2.37 Å. The Ga–S bond length is 2.33 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra. In the second P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗