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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GaGeS4 by Materials Project

Ge(Ga)S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S+1.75- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four S+1.75- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.30 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S+1.75- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with three GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. In the second Ge4+ site, Ge4+ is bonded to four S+1.75- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with three GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.26 Å. There are eight inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the second S+1.75- site, S+1.75- is bonded in a water-like geometry to two Ga3+ atoms. In the third S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the fourth S+1.75- site, S+1.75- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the sixth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the seventh S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the eighth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaGeS4 by Materials Project

Ge(Ga)S4 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ga3+ is bonded to four S+1.75- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.30 Å. Ge4+ is bonded to four S+1.75- atoms to form GeS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are six inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the fourth S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the fifth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the sixth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaGeS4 by Materials Project

Ge(Ga)S4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ga3+ is bonded to four S+1.75- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. Ge4+ is bonded to four S+1.75- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with three equivalent GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are five inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the second S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the third S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the fourth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the fifth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗