DOE OSTI2020
Sr8Ga16S31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 3.13–3.21 Å. In the second 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 3.06–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.15 Å. In the fourth 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 3.12–3.21 Å. In the fifth 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 3.13–3.16 Å. In the sixth 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 3.06–3.19 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.15 Å. In the eighth 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 3.13–3.16 Å. There are sixteen inequivalent Ga+2.88+ sites. In the first Ga+2.88+ site, Ga+2.88+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Ga–S bond lengths. In the second Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the third Ga+2.88+ site, Ga+2.88+ 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 fourth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. In the fifth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the sixth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the seventh Ga+2.88+ site, Ga+2.88+ 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 eighth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the ninth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the tenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the eleventh Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the twelfth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the thirteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the fourteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the fifteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. In the sixteenth Ga+2.88+ site, Ga+2.88+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ga–S bond distances ranging from 2.34–2.40 Å. There are thirty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the nineteenth S2- site, S2- is bonded to two Sr2+ and two Ga+2.88+ atoms to form distorted corner-sharing SSr2Ga2 trigonal pyramids. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-second S2- site, S2- is bonded to two Sr2+ and two Ga+2.88+ atoms to form distorted corner-sharing SSr2Ga2 trigonal pyramids. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms.