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DOE OSTI2020

Materials Data on MnCu2SiS4 by Materials Project

MnCu2SiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.39–2.43 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. 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 to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SMnCu2Si tetrahedra. In the second S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SMnCu2Si tetrahedra. In the third S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SMnCu2Si tetrahedra.

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Materials Data on Cu8SiS6 by Materials Project

Cu8SiS6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with six equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–3.06 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent SiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Cu–S bond distances ranging from 2.31–2.59 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.37 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with four equivalent CuS4 trigonal pyramids. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Cu1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsErSiS4 by Materials Project

CsErSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.88 Å. Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent ErS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.76–2.93 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one ErS7 pentagonal bipyramid and edges with three equivalent ErS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Er3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Er3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Si(Hg2S3)2 by Materials Project

Hg4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.58–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.57–2.68 Å. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.74 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.56–2.70 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four HgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Si4+ atom.

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Materials Data on Cd4SiS6 by Materials Project

Cd4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.56–2.66 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.61 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cd–S bond distances ranging from 2.57–3.30 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CdS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

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Materials Data on In2Si(AgS3)2 by Materials Project

Ag2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.69 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 and corners with two equivalent SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.53 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 and corners with two equivalent SiS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) In–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom.

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Materials Data on CsSmSiS4 by Materials Project

CsSmSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.87 Å. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with two equivalent SmS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent SmS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Sm–S bond distances ranging from 2.85–3.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid and edges with three equivalent SmS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Sm3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Si4+ atom.

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Materials Data on KEuSiS4 by Materials Project

KEuSiS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.65 Å. Eu3+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent EuS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Eu–S bond distances ranging from 2.83–3.00 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one EuS7 pentagonal bipyramid and edges with three equivalent EuS7 pentagonal bipyramids. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Eu3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Eu3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and one Si4+ atom.

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Materials Data on RbEuSiS4 by Materials Project

RbEuSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.67 Å. Eu3+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent EuS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Eu–S bond distances ranging from 2.85–3.05 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one EuS7 pentagonal bipyramid and edges with three equivalent EuS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.10–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Eu3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Eu3+, and one Si4+ atom. In the third S2- site, S2- is bonded to three equivalent Rb1+, one Eu3+, and one Si4+ atom to form distorted corner-sharing SRb3EuSi trigonal bipyramids. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one Rb1+, two equivalent Eu3+, and one Si4+ atom.

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Materials Data on CsGdSiS4 by Materials Project

CsGdSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.86 Å. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with two equivalent GdS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent GdS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Gd–S bond distances ranging from 2.81–3.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one GdS7 pentagonal bipyramid and edges with three equivalent GdS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Gd3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Gd3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CdCu2SiS4 by Materials Project

Cu2CdSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.34 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Si–S bond lengths are 2.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing SCdCu2Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing SCdCu2Si tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing SCdCu2Si tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Li10Si(PS6)2 by Materials Project

Li10SiP2S12 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four 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 2.39–2.72 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent PS4 tetrahedra, and edges with four equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.60–2.70 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent SiS4 tetrahedra, and faces with four equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.58–2.79 Å. In the fourth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.39–2.92 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with eight equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS6 octahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS6 octahedra. There are two shorter (2.05 Å) and two 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 four LiS6 octahedra and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are two shorter (2.04 Å) and two longer (2.07 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form edge-sharing SLi3P trigonal pyramids. In the second S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

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Materials Data on KLaSiS4 by Materials Project

KLaSiS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.62 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent LaS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.90–3.12 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid and edges with three equivalent LaS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.10–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one La3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent La3+, and one Si4+ atom.

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Materials Data on KSiBiS4 by Materials Project

KBiSiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.56 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.78–3.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Si4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SK3SiBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Si4+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cu2SiS3 by Materials Project

Cu2SiS3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with ten equivalent CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra.

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Materials Data on ZnCu2SiS4 by Materials Project

Cu2ZnSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. 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. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.39 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.15–2.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra.

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DOE OSTI2020

Materials Data on CsTmSiS4 by Materials Project

CsTmSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.90 Å. Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent TmS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent TmS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Tm–S bond distances ranging from 2.75–2.94 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one TmS7 pentagonal bipyramid and edges with three equivalent TmS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Tm3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Tm3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu2SiS4 by Materials Project

FeCu2SiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 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 equivalent CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra.

36 MATERIALS SCIENCE↗