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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr(GaS2)2 by Materials Project

SrGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.15 Å) and four longer (3.18 Å) Sr–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SSr2Ga2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(GaS2)2 by Materials Project

SrGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.14–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.15 Å) and four longer (3.16 Å) Sr–S bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.15 Å) and four longer (3.16 Å) Sr–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗