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DOE OSTI2020

Materials Data on SiS4 by Materials Project

SiS4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two SiS4 clusters. Si4+ is bonded in a tetrahedral geometry to four S1- atoms. There are a spread of Si–S bond distances ranging from 2.14–2.16 Å. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the second S1- site, S1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4(SiS4)3 by Materials Project

Tb4(SiS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–2.85 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.97 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.84–3.01 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.80–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Tb3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Tb3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Tb3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(SiS4)3 by Materials Project

Ce4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.06 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.39 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SCe3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4(SiS4)3 by Materials Project

Sm4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.03 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SSm3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2SiS4 by Materials Project

Fe2SiS4 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six SiS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.37 Å) and two longer (2.43 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent SiS4 tetrahedra, edges with six FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. There are two shorter (2.25 Å) and four longer (2.31 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with two SiS4 tetrahedra, edges with five FeS6 octahedra, and edges with two SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–S bond distances ranging from 2.23–2.35 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four equivalent FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.22 Å) and four longer (2.37 Å) Fe–S bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve FeS6 octahedra and corners with six SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.37 Å) and four longer (2.38 Å) Fe–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of Si–S bond distances ranging from 2.14–2.17 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. There are two shorter (2.16 Å) and two longer (2.18 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si tetrahedra. In the third S2- site, S2- is bonded in a see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form corner-sharing SFe3Si tetrahedra. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Si2S7 by Materials Project

Cu5Si2S7 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the fourth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. In the fifth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.25 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.23 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to two Cu+1.20+ and two Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the fourth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the fifth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the sixth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the seventh S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three S2- and one Cl1- atom to form distorted LiS3Cl tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS3Cl tetrahedra, corners with two equivalent LiS4 trigonal pyramids, an edgeedge with one LiS6 octahedra, and an edgeedge with one SiS3Cl tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–S bond distances ranging from 2.39–2.57 Å. The Li–Cl bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two SiS3Cl tetrahedra, corners with five LiS3Cl tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–3.06 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent PS4 tetrahedra, edges with two PS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.83 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SiS4 tetrahedra, edges with two PS4 tetrahedra, edges with four LiS3Cl tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.63–2.83 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS3Cl tetrahedra, corners with two equivalent SiS4 tetrahedra, edges with two SiS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.54–2.75 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS3Cl tetrahedra, edges with two SiS3Cl tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.76 Å. The Li–Cl bond length is 2.86 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.61 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.63 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share a cornercorner with one SiS3Cl tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS3Cl tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and an edgeedge with one SiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.66 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS4 tetrahedra and edges with two LiS6 octahedra. There are a spread of Si–S bond distances ranging from 2.12–2.19 Å. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and edges with two equivalent LiS3Cl tetrahedra. All Si–S bond lengths are 2.10 Å. The Si–Cl bond length is 2.29 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS6 octahedra, corners with four LiS3Cl tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS4 trigonal pyramids and edges with two LiS6 octahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six LiS3Cl tetrahedra, edges with two LiS6 octahedra, and edges with two equivalent LiS4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si octahedra that share corners with two equivalent SLi5Si octahedra, a cornercorner with one SLi3Si tetrahedra, a cornercorner with one ClLi3Si trigonal pyramid, an edgeedge with one SLi5Si pentagonal pyramid, and edges with three SLi3P trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–70°. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si pentagonal pyramids that share corners with two equivalent SLi3P tetrahedra, corners with two equivalent SLi3P trigonal pyramids, and edges with two equivalent SLi5Si octahedra. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P trigonal pyramids that share corners with two equivalent SLi5Si pentagonal pyramids, corners with two equivalent SLi3P tetrahedra, a cornercorner with one SLi3P trigonal pyramid, edges with two equivalent SLi5Si octahedra, and an edgeedge with one SLi3P trigonal pyramid. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with two equivalent SLi3P tetrahedra, a cornercorner with one SLi3P trigonal pyramid, edges with two equivalent SLi5Si octahedra, and an edgeedge with one SLi3P trigonal pyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P tetrahedra that share a cornercorner with one SLi5Si pentagonal pyramid, corners with three SLi3P trigonal pyramids, and an edgeedge with one SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with two SLi3P trigonal pyramids, corners with two equivalent ClLi3Si trigonal pyramids, and edges with two equivalent SLi5Si octahedra. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form SLi3Si tetrahedra that share corners with two equivalent SLi5Si octahedra and an edgeedge with one ClLi3Si trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. Cl1- is bonded to three Li1+ and one Si4+ atom to form ClLi3Si trigonal pyramids that share corners with two equivalent SLi5Si octahedra, corners with two equivalent SLi3P trigonal pyramids, and an edgeedge with one SLi3Si tetrahedra. The corner-sharing octahedral tilt angles are 71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2In2SiS6 by Materials Project

Na2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 trigonal pyramids that share corners with three equivalent NaS5 square pyramids, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–3.12 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one SiS4 tetrahedra, corners with seven InS4 tetrahedra, corners with three equivalent NaS4 trigonal pyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.47–2.54 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one NaS5 square pyramid, corners with four InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, and an edgeedge with one NaS5 square pyramid. There are three shorter (2.14 Å) and one longer (2.17 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the second S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SiS3 by Materials Project

Cs2SiS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four CsS7 pentagonal bipyramids, corners with three equivalent SiS4 tetrahedra, edges with eight CsS7 pentagonal bipyramids, edges with three equivalent SiS4 tetrahedra, and faces with two equivalent CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.50–3.73 Å. In the second Cs1+ site, Cs1+ is bonded to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four CsS7 pentagonal bipyramids, corners with five equivalent SiS4 tetrahedra, edges with eight CsS7 pentagonal bipyramids, edges with two equivalent SiS4 tetrahedra, and faces with two equivalent CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.53–4.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with eight CsS7 pentagonal bipyramids, edges with five CsS7 pentagonal bipyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.09–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Si4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SCs5Si octahedra. The corner-sharing octahedral tilt angles are 18°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Si2NiS7 by Materials Project

Cu4NiSi2S7 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Ni–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one NiS4 tetrahedra, corners with five equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NiS4 tetrahedra, corners with four equivalent SiS4 tetrahedra, and corners with five CuS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Cu–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, corners with two equivalent NiS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to one Ni2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SCu2SiNi tetrahedra. In the third S2- site, S2- is bonded to one Ni2+, two Cu1+, and one Si4+ atom to form corner-sharing SCu2SiNi tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Si4S17 by Materials Project

Sm6Si4S17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.26 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.30 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.29 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with two SiS4 tetrahedra and edges with two SiS4 tetrahedra. There are a spread of Sm–S bond distances ranging from 2.80–2.95 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–3.22 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.19 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share an edgeedge with one SmS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid and an edgeedge with one SmS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the fourth Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form distorted SSm3Si trigonal pyramids that share corners with two SSm3Si trigonal pyramids and an edgeedge with one SSm4 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Sm3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form distorted SSm3Si trigonal pyramids that share a cornercorner with one SSm4 tetrahedra and corners with two SSm3Si trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form distorted SSm3Si trigonal pyramids that share corners with two SSm3Si trigonal pyramids and an edgeedge with one SSm4 tetrahedra. In the fifteenth S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm4 tetrahedra. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Cu2SiS6 by Materials Project

Cu2In2SiS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.52–2.59 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.51–2.57 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2SiS4 by Materials Project

Fe2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eight FeS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–S bond distances ranging from 2.45–2.50 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2SiS4 by Materials Project

Mg2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four MgS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mg–S bond distances ranging from 2.57–2.63 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight MgS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent MgS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–S bond distances ranging from 2.58–2.65 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six MgS6 octahedra and edges with three MgS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.12 Å) and three longer (2.16 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing SMg3Si trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SiS3 by Materials Project

Rb2SiS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.91 Å. In the second Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS7 pentagonal bipyramids, corners with three equivalent SiS4 tetrahedra, edges with four equivalent RbS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.34–3.59 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three equivalent RbS7 pentagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.09–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Si4+ atoms. In the second S2- site, S2- is bonded to five Rb1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SRb5Si octahedra. The corner-sharing octahedra tilt angles range from 4–80°. In the third S2- site, S2- is bonded to five Rb1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SRb5Si octahedra. The corner-sharing octahedra tilt angles range from 4–80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SiS3 by Materials Project

Cu2SiS3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SiS3 by Materials Project

Cu2SiS3 is Enargite-like structured and crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.29 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and corners with six equivalent SiS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 Å) Cu–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three equivalent SiS4 tetrahedra and corners with nine CuS4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.26 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to four Cu1+ atoms to form corner-sharing SCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2SiS4 by Materials Project

Fe2SiS4 is Spinel-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four equivalent FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.20 Å) and four longer (2.36 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent FeS6 octahedra and corners with six equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.40 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. All Si–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent Fe2+ and one Si4+ atom to form corner-sharing SFe3Si tetrahedra.

36 MATERIALS SCIENCE↗