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DOE OSTI2020

Materials Data on TlInSiS4 by Materials Project

TlInSiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.54 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.55 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 corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. 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 four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.17 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to three equivalent Tl1+ and two Si4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+, one In3+, and one Si4+ atom.

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 Pr6Si4S17 by Materials Project

Pr6Si4S17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.31 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.19 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with two SiS4 tetrahedra and edges with two SiS4 tetrahedra. There are a spread of Pr–S bond distances ranging from 2.86–3.03 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.48 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.29 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 a cornercorner with one PrS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one PrS7 pentagonal bipyramid and an edgeedge with one PrS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the fourth Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share an edgeedge with one PrS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form distorted SPr3Si trigonal pyramids that share corners with two SPr3Si trigonal pyramids and an edgeedge with one SPr4 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form distorted SPr3Si trigonal pyramids that share corners with two SPr3Si trigonal pyramids and an edgeedge with one SPr4 tetrahedra. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form distorted SPr3Si trigonal pyramids that share a cornercorner with one SPr4 tetrahedra and corners with two SPr3Si trigonal pyramids. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pr3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ 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 Ce6Si4S17 by Materials Project

Ce6Si4S17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.27 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 2.77–3.43 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.17 Å. In the fourth Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with two SiS4 tetrahedra and edges with two SiS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.86–3.05 Å. In the fifth 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 2.89–3.31 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.25 Å. There are four 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 CeS7 pentagonal bipyramid and an edgeedge with one CeS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share an edgeedge with one CeS7 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 CeS7 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 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 seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted SCe3Si trigonal pyramids that share a cornercorner with one SCe4 tetrahedra and corners with two SCe3Si trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing SCe4 tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Ce3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted SCe3Si trigonal pyramids that share corners with two SCe3Si trigonal pyramids and an edgeedge with one SCe4 tetrahedra. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Ce3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted SCe3Si trigonal pyramids that share corners with two SCe3Si trigonal pyramids and an edgeedge with one SCe4 tetrahedra.

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↗
DOE OSTI2020

Materials Data on ZnCu2SiS4 by Materials Project

Cu2ZnSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc 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 CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.36 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Si–S bond lengths are 2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the fourth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra.

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 2.27–2.35 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 2.28–2.36 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 2.12–2.31 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 three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSi(AgS2)2 by Materials Project

Ag2FeSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.62 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight AgS4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form corner-sharing SFeSiAg2 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form corner-sharing SFeSiAg2 tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form distorted corner-sharing SFeSiAg2 tetrahedra. In the fourth S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form corner-sharing SFeSiAg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSi(AgS2)2 by Materials Project

Ag2ZnSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.64 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight AgS4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.16 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnSiAg2 tetrahedra. In the second S2- site, S2- is bonded to two Ag1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnSiAg2 tetrahedra. In the third S2- site, S2- is bonded to two Ag1+, one Zn2+, and one Si4+ atom to form distorted corner-sharing SZnSiAg2 tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnSiAg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2In2SiS6 by Materials Project

Li2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.53–2.74 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with six InS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.59 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 three equivalent LiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.55 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 three equivalent LiS4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.53 Å) In–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra and corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SLi2In2 tetrahedra. In the second S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SLi2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoCu2SiS4 by Materials Project

Cu2CoSiS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Co–S bond lengths are 2.29 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. All Cu–S bond lengths are 2.29 Å. Si4+ is bonded to four equivalent S2- atoms to form SiS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Si–S bond lengths are 2.18 Å. S2- is bonded to one Co2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SCoCu2Si tetrahedra.

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