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.